Secondary research index

Tools & Resources

Browse by research task, or use Ctrl/Cmd + F. Web, GUI, CLI, API, Python, and HPC describe access; they do not rank the resources.

184 resources are listed; 18 have deeper DRW pages. Entries are alphabetical within each task, not ranked.

Official entry points were reviewed on 10 August 2026. Check the current version, access conditions, and compatibility before use; inclusion is not an endorsement or evidence that a result is valid.

Browse the resource links for all 46 A–E workflow topics

Obtain a Material Structure52 resources
- 2DMatPedia
- AFLOW
- AFLOW Encyclopedia of Crystallographic Prototypes
- Alexandria database
- American Mineralogist Crystal Structure Database
- BiDB
- Cambridge Structural Database
- Catalysis-Hub
- Computational 2D Materials Database
- Crystallography Open Database
- Inorganic Crystal Structure Database
- IZA Structure Database
- JARVIS
- Materials Platform for Data Science
- Materials Project
- NIMS MatNavi and AtomWork
- NOMAD
- Open Quantum Materials Database
- OPTIMADE providers
- PAULING FILE
- Pearson's Crystal Data
- PubChem
- QCArchive
- QMOF Database
- RCSB PDB
- SpringerMaterials
- Theoretical Crystallography Open Database
- Atomic Simulation Environment
- Avogadro
- Bilbao Crystallographic Server
- Crystal Toolkit
- CrystalMaker
- FINDSYM
- Gemmi
- IUCr checkCIF
- Jmol and JSmol
- Mercury
- Mol*
- Open Babel
- OVITO
- PyCifRW
- pymatgen
- RDKit
- SeeK-path
- spglib
- VESTA
- XCrySDen
- Figshare
- Materials Cloud Archive
- Materials Data Facility
- NIST Materials Data Repository
- Zenodo
Build or Modify a Computational Model36 resources
- IZA Structure Database
- PubChem
- Atomic Simulation Environment
- Atomsk
- Avogadro
- Bilbao Crystallographic Server
- CatKit
- Crystal Toolkit
- CrystalMaker
- DockOnSurf
- FINDSYM
- Gemmi
- IUCr checkCIF
- Jmol and JSmol
- Mercury
- Mol*
- OgreInterface
- Open Babel
- OVITO
- Packmol
- PyCifRW
- pymatgen
- pymatgen-analysis-defects
- PyXtal
- RDKit
- SeeK-path
- ShakeNBreak
- spglib
- Surfaxe
- VESTA
- VMD
- XCrySDen
- pyiron
- doped
- sisl
- Python
Choose the DFT Method and Computational Setup61 resources
- Bilbao Crystallographic Server
- FINDSYM
- IUCr checkCIF
- ABACUS
- ABINIT
- AMS BAND
- Basis Set Exchange
- BigDFT
- BIOVIA Materials Studio
- CASTEP
- CONQUEST
- CP2K
- CRYSTAL
- DFT-FE
- DFTB+
- DFTK
- Elk
- exciting
- FHI-aims
- FLEUR
- GBRV pseudopotential library
- GPAW
- GPAW setups
- JDFTx
- JTH PAW datasets
- NWChem
- Octopus
- ONETEP
- OpenMX
- PseudoDojo
- Psi4
- PSLibrary
- PySCF
- Q-Chem
- Qbox
- Quantum ESPRESSO
- Quantum ESPRESSO pseudopotential portal
- QuantumATK
- SG15 ONCV potentials
- SIESTA
- Standard Solid State Pseudopotentials
- VASP
- WIEN2k
- Apptainer
- atomate2
- Atomic Simulation Recipes
- EasyBuild
- Open MPI
- pyiron
- Spack
- AbiPy
- CECAM
- Density Functional Theory: A Practical Introduction
- Electronic Structure Library events
- Electronic Structure: Basic Theory and Practical Methods
- Materials Cloud Learn
- MateriApps
- MateriApps Materials Project to QE hands-on guide
- MolSSI Education
- Psi-k
- 材料模拟与计算 (Materials Simulation and Computing)
Test Numerical Convergence43 resources
- ABACUS
- ABINIT
- AMS BAND
- Basis Set Exchange
- BigDFT
- BIOVIA Materials Studio
- CASTEP
- CONQUEST
- CP2K
- CRYSTAL
- DFT-FE
- DFTB+
- DFTK
- Elk
- exciting
- FHI-aims
- FLEUR
- GBRV pseudopotential library
- GPAW
- GPAW setups
- JDFTx
- JTH PAW datasets
- NWChem
- Octopus
- ONETEP
- OpenMX
- PseudoDojo
- Psi4
- PSLibrary
- Q-Chem
- Qbox
- Quantum ESPRESSO
- Quantum ESPRESSO pseudopotential portal
- QuantumATK
- SG15 ONCV potentials
- SIESTA
- Standard Solid State Pseudopotentials
- VASP
- WIEN2k
- Phono3py
- Phonopy
- Python
- Density Functional Theory: A Practical Introduction
Optimize the Structure30 resources
- Atomic Simulation Environment
- ABACUS
- ABINIT
- AMS BAND
- BigDFT
- BIOVIA Materials Studio
- CASTEP
- CONQUEST
- CP2K
- CRYSTAL
- DFT-FE
- DFTB+
- Elk
- exciting
- FHI-aims
- FLEUR
- GPAW
- JDFTx
- NWChem
- Octopus
- ONETEP
- OpenMX
- Qbox
- Quantum ESPRESSO
- QuantumATK
- SIESTA
- VASP
- WIEN2k
- atomate2
- pyiron
Calculate the Reference Ground State42 resources
- Materials Project
- ABACUS
- ABINIT
- AMS BAND
- BigDFT
- BIOVIA Materials Studio
- CASTEP
- CONQUEST
- CP2K
- CRYSTAL
- DFT-FE
- DFTB+
- DFTK
- Elk
- exciting
- FHI-aims
- FLEUR
- GPAW
- JDFTx
- NWChem
- Octopus
- ONETEP
- OpenMX
- Psi4
- PySCF
- Q-Chem
- Qbox
- Quantum ESPRESSO
- QuantumATK
- SIESTA
- VASP
- WIEN2k
- AiiDA
- atomate2
- Atomic Simulation Recipes
- custodian
- FireWorks
- jobflow
- OpenPBS
- Parsl
- pyiron
- Slurm
Relative Energies and Formation Energies6 resources
- ABINIT
- CP2K
- Quantum ESPRESSO
- SIESTA
- VASP
- IUPAC Gold Book
Equation of State and Structural Phase Stability6 resources
- Atomic Simulation Environment
- ABINIT
- CP2K
- Quantum ESPRESSO
- VASP
- IUPAC Gold Book
Compositional Phase Stability and Convex Hulls1 resources
- pymatgen
Defect Formation Energies and Charge States7 resources
- Atomsk
- pymatgen
- pymatgen-analysis-defects
- ShakeNBreak
- VASP
- doped
- Spinney
Surface Energy and Work Function9 resources
- Catalysis-Hub
- CatKit
- pymatgen
- Surfaxe
- GPAW
- JDFTx
- Quantum ESPRESSO
- SIESTA
- VASP
Adsorption Energies8 resources
- Catalysis-Hub
- CatKit
- DockOnSurf
- pymatgen
- CP2K
- GPAW
- SIESTA
- VASP
Interface and Heterostructure Energetics5 resources
- BiDB
- Atomsk
- OgreInterface
- pymatgen
- VASP
Band Structure16 resources
- SeeK-path
- spglib
- ABINIT
- Quantum ESPRESSO
- SIESTA
- VASP
- AbiPy
- py4vasp
- PyProcar
- sisl
- sumo
- VASPKIT
- IrRep
- PAOFLOW
- qeirreps
- spgrep
Density of States and Projected Density of States11 resources
- ABINIT
- Quantum ESPRESSO
- SIESTA
- VASP
- AbiPy
- LOBSTER
- py4vasp
- PyProcar
- sisl
- sumo
- VASPKIT
Fermi Surface and Full-Brillouin-Zone Analysis6 resources
- FermiSurfer
- IFermi
- PyProcar
- VASPKIT
- Wannier90
- WannierBerri
Charge Density and Charge Redistribution15 resources
- Avogadro
- Crystal Toolkit
- CrystalMaker
- Jmol and JSmol
- Mercury
- OVITO
- ParaView
- VESTA
- VMD
- XCrySDen
- Quantum ESPRESSO
- VASP
- Critic2
- Henkelman-group Bader analysis
- py4vasp
Electrostatic Potential and Band Alignment3 resources
- VASP
- py4vasp
- VASPKIT
Chemical Bonding Analysis3 resources
- Critic2
- Henkelman-group Bader analysis
- LOBSTER
Magnetic Configuration and Ground-State Comparison3 resources
- Quantum ESPRESSO
- VASP
- PyProcar
Magnetic Anisotropy and Exchange Interactions2 resources
- VASP
- PyProcar
Elastic Constants and Mechanical Properties3 resources
- ABINIT
- Quantum ESPRESSO
- VASP
Dielectric Response and Born Effective Charges3 resources
- ABINIT
- Quantum ESPRESSO
- VASP
Polarization and Ferroelectricity3 resources
- ABINIT
- Quantum ESPRESSO
- VASP
Piezoelectric Response3 resources
- ABINIT
- Quantum ESPRESSO
- VASP
Harmonic Phonons8 resources
- SeeK-path
- spglib
- ABINIT
- Quantum ESPRESSO
- VASP
- AbiPy
- phononwebsite
- Phonopy
Anharmonic Phonons8 resources
- ALAMODE
- hiPhive
- kALDo
- Phono3py
- phononwebsite
- ShengBTE
- SSCHA
- TDEP
Lattice Thermal Transport8 resources
- ALAMODE
- almaBTE
- hiPhive
- kALDo
- Phoebe
- Phono3py
- ShengBTE
- TDEP
Electron–Phonon Coupling6 resources
- ABINIT
- Quantum ESPRESSO
- elphbolt
- EPIq
- EPW
- Perturbo
Conventional Superconductivity3 resources
- EPIq
- EPW
- SCTK
Reaction Paths and Transition States4 resources
- Atomic Simulation Environment
- CP2K
- Quantum ESPRESSO
- VASP
Diffusion Barriers3 resources
- Atomic Simulation Environment
- CP2K
- VASP
Ab Initio Molecular Dynamics9 resources
- Atomic Simulation Environment
- Packmol
- ParaView
- VMD
- CP2K
- Qbox
- Quantum ESPRESSO
- VASP
- PLUMED
Finite-Temperature Structural Sampling4 resources
- VMD
- PLUMED
- SSCHA
- TDEP
Independent-Particle Optical Properties7 resources
- ABINIT
- GPAW
- Octopus
- VASP
- sumo
- SALMON
- Yambo
Time-Dependent Response and Spectroscopy4 resources
- GPAW
- Octopus
- Q-Chem
- SALMON
Quasiparticle Corrections7 resources
- ABINIT
- PySCF
- AbiPy
- BerkeleyGW
- SPEX
- WEST
- Yambo
Excitons and the Bethe–Salpeter Equation6 resources
- ABINIT
- phononwebsite
- BerkeleyGW
- SPEX
- WEST
- Yambo
Wannier Function Construction5 resources
- PythTB
- TBmodels
- Wannier90
- WannierBerri
- WannierTools
Berry Phase and Berry Curvature6 resources
- PAOFLOW
- PythTB
- Wannier90
- WannierBerri
- WannierTools
- Z2Pack
Topological Invariants and Boundary States10 resources
- IrRep
- PAOFLOW
- PythTB
- qeirreps
- spgrep
- TBmodels
- Wannier90
- WannierBerri
- WannierTools
- Z2Pack
Electronic Transport9 resources
- elphbolt
- EPW
- Perturbo
- Phoebe
- AMSET
- BoltzTraP2
- PAOFLOW
- Wannier90
- WannierBerri
Quantum Transport4 resources
- SIESTA
- sisl
- Kwant
- TranSIESTA and TBtrans
Analyze and Compare Results63 resources
- 2DMatPedia
- AFLOW
- AFLOW Encyclopedia of Crystallographic Prototypes
- Alexandria database
- American Mineralogist Crystal Structure Database
- Cambridge Structural Database
- Computational 2D Materials Database
- Crystallography Open Database
- Inorganic Crystal Structure Database
- JARVIS
- Materials Platform for Data Science
- Materials Project
- NIMS MatNavi and AtomWork
- NOMAD
- Open Quantum Materials Database
- OPTIMADE providers
- PAULING FILE
- Pearson's Crystal Data
- QCArchive
- QMOF Database
- SpringerMaterials
- Atomic Simulation Environment
- Avogadro
- Crystal Toolkit
- CrystalMaker
- Jmol and JSmol
- Mercury
- OVITO
- ParaView
- pymatgen
- VESTA
- XCrySDen
- DFTK
- AiiDA
- atomate2
- Atomic Simulation Recipes
- FireWorks
- jobflow
- Parsl
- pyiron
- signac
- Slurm
- AbiPy
- py4vasp
- Figshare
- ioChem-BD
- IUPAC Gold Book
- Materials Cloud Archive
- Materials Data Facility
- NIST Materials Data Repository
- NIST uncertainty guidance
- Python
- Zenodo
- CECAM
- Density Functional Theory: A Practical Introduction
- Electronic Structure Library events
- Electronic Structure: Basic Theory and Practical Methods
- Materials Cloud Learn
- MateriApps
- MateriApps Materials Project to QE hands-on guide
- MolSSI Education
- Psi-k
- 材料模拟与计算 (Materials Simulation and Computing)
Validate Results and Scientific Conclusions11 resources
- AiiDA
- IUPAC Gold Book
- NIST uncertainty guidance
- Python
- CECAM
- Electronic Structure: Basic Theory and Practical Methods
- Materials Cloud Learn
- MateriApps
- MateriApps Materials Project to QE hands-on guide
- Psi-k
- 材料模拟与计算 (Materials Simulation and Computing)
Document and Preserve the Study33 resources
- Materials Project
- QCArchive
- Theoretical Crystallography Open Database
- AiiDA
- Apptainer
- atomate2
- Atomic Simulation Recipes
- custodian
- EasyBuild
- FireWorks
- jobflow
- Open MPI
- OpenPBS
- Parsl
- pyiron
- signac
- Slurm
- Spack
- BagIt
- DataCite Metadata Schema
- Figshare
- ioChem-BD
- Materials Cloud Archive
- Materials Data Facility
- NIST Materials Data Repository
- Python
- RO-Crate
- Zenodo
- Materials Cloud Learn
- MateriApps
- MateriApps Materials Project to QE hands-on guide
- MolSSI Education
- 材料模拟与计算 (Materials Simulation and Computing)

Find and qualify structures and data

Search structures, calculated properties, reference records, and reusable datasets; inspect provenance and access terms before reuse.

Find and qualify structures and data: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
2DMatPedia database · 2d-materials Official entry Access note The official endpoint timed out during the 2026-08-10 audit; retry before relying on availability.	Provides computed structures and properties for two-dimensional materials.	WebOpen	Find structure Analyze
AFLOW database AFLOW	Use AFLOW for computed inorganic structures, properties, and high-throughput records.	Web · APIOpen	Find structure Analyze
AFLOW Encyclopedia of Crystallographic Prototypes database AFLOW Encyclopedia of Crystallographic Prototypes	Use the AFLOW prototype encyclopedia for prototype cells, Strukturbericht relations, and reusable starting structures.	WebOpen	Find structure Analyze
Alexandria database database Alexandria database	Use Alexandria for large computed structure and property collections.	WebOpen	Find structure Analyze
American Mineralogist Crystal Structure Database database American Mineralogist Crystal Structure Database	Use AMCSD for published mineral structures linked to primary literature.	WebOpen	Find structure Analyze
BiDB database · 2d-materials Official entry Access note Access and record coverage should be rechecked at the time of use.	Provides bilayer structures and interface-related data for two-dimensional materials.	WebOpen	Find structure Interfaces
Cambridge Structural Database database Cambridge Structural Database	Use CSD for curated organic, organometallic, and molecular crystal structures through institutional access.	Web · GUISubscription	Find structure Analyze
Catalysis-Hub database · catalysis Official entry	Collects computational catalysis structures, adsorption data, and reaction records.	Web · APIOpen	Find structure Adsorption Surfaces
Computational 2D Materials Database database Computational 2D Materials Database	Use C2DB for computed monolayer candidates and documented two-dimensional properties.	WebOpen	Find structure Analyze
Crystallography Open Database database Crystallography Open Database	Use COD for openly downloadable experimental crystallographic records.	WebOpen	Find structure Analyze
Inorganic Crystal Structure Database database Inorganic Crystal Structure Database	Use ICSD for curated experimental inorganic structures through institutional access.	Web · GUIInstitutional	Find structure Analyze
IZA Structure Database database · zeolite Official entry	Provides zeolite framework structures, codes, and reference data.	WebOpen	Find structure Build model
JARVIS database JARVIS	Use JARVIS for NIST-hosted computed structures, benchmark properties, and linked atomistic records.	Web · APIOpen	Find structure Analyze
Materials Platform for Data Science database Materials Platform for Data Science	Use MPDS for PAULING FILE-derived search with open, registered, and subscription-dependent coverage.	Web · APIMixed access	Find structure Analyze
Materials Project database Materials Project Homepage Documentation Source repository Access note Browse and inspect records through the web interface. Authenticated API access is optional for repeated or high-throughput queries.	A materials-data service that can supply database records and structures when a query, fields, retrieval date, and provenance are recorded.	Web · API · PythonRegistration	Find structure Analyze SCF Preserve
NIMS MatNavi and AtomWork database NIMS MatNavi and AtomWork	Use NIMS MatNavi for structures, phase diagrams, properties, polymers, and related curated records.	WebMixed access	Find structure Analyze
NOMAD database NOMAD	Use NOMAD for uploaded calculation records, normalized metadata, archived files, and cross-code materials data.	Web · API · PythonOpen	Find structure Analyze
Open Quantum Materials Database database Open Quantum Materials Database REST documentation Access note The official endpoint returned a service error during the 2026-08-10 audit; the official REST documentation remained reachable.	Use OQMD for computed structures, formation energies, competing phases, and phase-stability candidate sets.	Web · APIOpen	Find structure Analyze
OPTIMADE providers standard · database OPTIMADE providers	Use OPTIMADE for federated structure discovery across providers using a common schema.	Web · APIOpen	Find structure Analyze
PAULING FILE database PAULING FILE Access note The official endpoint returned a service error during the 2026-08-10 audit; retry before relying on availability.	Use PAULING FILE for curated inorganic phase, structure, diffraction, and property information.	WebSubscription	Find structure Analyze
Pearson's Crystal Data database Pearson's Crystal Data	Use Pearson's Crystal Data for licensed desktop search and comparison of inorganic structures.	GUICommercial	Find structure Analyze
PubChem database · molecular Official entry	Provides searchable molecular structures and chemical identifiers.	Web · APIOpen	Find structure Build model
QCArchive database · molecular Official entry	Stores reusable quantum-chemistry records and datasets behind programmatic and browser interfaces.	API · PythonOpen	Find structure Analyze Preserve
QMOF Database dataset · mof Official entry	Publishes a primary dataset of computed metal–organic-framework properties.	RepositoryOpen	Find structure Analyze
RCSB PDB database · molecular Official entry	Provides macromolecular structures and associated experimental records.	Web · APIOpen	Find structure
SpringerMaterials database SpringerMaterials	Use SpringerMaterials for curated structures, phase diagrams, physical-property tables, and source references.	WebSubscription	Find structure Analyze
Theoretical Crystallography Open Database database · crystallography Official entry	Archives theoretically calculated crystal structures in crystallographic formats.	WebOpen	Find structure Preserve

Inspect, standardize, and build models

View structures, check symmetry, convert formats, and construct cells, defects, surfaces, interfaces, or molecular models.

Inspect, standardize, and build models: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
Atomic Simulation Environment library Atomic Simulation Environment Homepage Documentation Source repository	Python components for representing atomistic structures, constructing models, connecting calculators, and analyzing bounded workflow steps.	Python · CLIOpen	Find structure Build model EOS Reaction paths +4 more Diffusion AIMD Analyze Relax
Atomsk builder · converter Official entry	Converts atomistic formats and constructs supercells, defects, and interfaces.	CLIOpen	Build model Defects Interfaces
Avogadro viewer Avogadro	Use Avogadro to build and inspect finite molecular structures interactively.	GUIOpen	Find structure Build model Charge density Analyze
Bilbao Crystallographic Server symmetry Bilbao Crystallographic Server	Use Bilbao for group-subgroup, representation, k-vector, and other crystallographic calculations.	WebOpen	Find structure Build model Method setup
CatKit surface · library Official entry Access note Review current maintenance and release status before adoption.	Provides catalysis-oriented structure and reaction utilities.	PythonOpen	Build model Surfaces Adsorption
Crystal Toolkit viewer Crystal Toolkit	Use Crystal Toolkit for browser-based structure viewing and transparent cell or slab transformations.	Web · PythonOpen	Find structure Build model Charge density Analyze
CrystalMaker viewer CrystalMaker	Use CrystalMaker for licensed interactive crystal visualization, measurement, and manipulation.	GUIMixed access	Find structure Build model Charge density Analyze
DockOnSurf surface · builder Official entry Access note Review current maintenance and release status before adoption.	Generates and screens molecular adsorption configurations on surfaces.	Python · CLIOpen	Build model Adsorption
FINDSYM symmetry FINDSYM	Use FINDSYM for tolerance-dependent symmetry assignment and standardized descriptions.	WebOpen	Find structure Build model Method setup
Gemmi converter · library Official entry	Reads and manipulates crystallographic and structural biology file formats.	Python · LibraryOpen	Find structure Build model
IUCr checkCIF validator · crystallography IUCr checkCIF	Use checkCIF for crystallographic syntax and consistency reports on experimental CIFs.	WebOpen	Find structure Build model Method setup
Jmol and JSmol viewer Jmol and JSmol Access note The official site blocked automated access during the 2026-08-10 audit; open it manually and recheck current access.	Use Jmol/JSmol for lightweight interactive molecular and crystal viewing.	Web · GUIOpen	Find structure Build model Charge density Analyze
Mercury viewer Mercury	Use Mercury for crystal packing, contacts, unit cells, and molecular-crystal inspection.	GUIMixed access	Find structure Build model Charge density Analyze
Mol* viewer Official entry	Provides browser-based molecular and crystal-structure visualization.	WebOpen	Find structure Build model
OgreInterface interface · builder Official entry	Builds lattice-matched interfaces and surface models.	PythonOpen	Build model Interfaces
Open Babel converter · molecular Official entry	Converts chemical formats and manipulates molecular structures.	GUI · CLI · APIOpen	Find structure Build model
OVITO viewer OVITO	Use OVITO to inspect atomistic trajectories, defects, local environments, and large snapshots.	GUI · PythonMixed access	Find structure Build model Charge density Analyze
Packmol builder · molecular Official entry	Packs molecules into cells under geometric constraints.	CLIOpen	Build model AIMD
ParaView viewer Official entry	Visualizes large volumetric, mesh, and trajectory datasets.	GUI · PythonOpen	Charge density AIMD Analyze
PyCifRW converter · crystallography Official entry	Reads, writes, and validates CIF data in Python.	PythonOpen	Find structure Build model
pymatgen library pymatgen Documentation Source repository	Python data structures and analysis modules for materials representations, transformations, interfaces, phase diagrams, and related post-processing.	PythonOpen	Find structure Build model Convex hulls Defects +4 more Surfaces Adsorption Interfaces Analyze
pymatgen-analysis-defects defect · library Official entry	Provides defect generation and thermodynamic analysis modules.	PythonOpen	Build model Defects
PyXtal builder · symmetry Official entry	Generates symmetry-aware crystals and molecular crystals.	PythonOpen	Build model
RDKit library · molecular Official entry	Provides molecular cheminformatics and structure manipulation in Python.	PythonOpen	Find structure Build model
SeeK-path symmetry SeeK-path web tool Homepage Documentation Source repository Access note The Python package is open source; its path is conditional on the supplied cell, symmetry settings, and convention.	A crystallographic path generator that standardizes a declared cell and returns labelled reciprocal-space paths for compatible band calculations.	Web · PythonOpen	Build model Bands Phonons Find structure
ShakeNBreak defect · library Official entry	Generates symmetry-breaking defect distortions for structure searches.	PythonOpen	Build model Defects
spglib library spglib Homepage Source repository	A crystallographic symmetry library used to identify symmetry operations and standardized representations under declared tolerances.	Library · PythonOpen	Find structure Build model Bands Phonons
Surfaxe surface · library Official entry Access note Review current maintenance and release status before adoption.	Provides utilities for constructing and analyzing surface calculations.	PythonOpen	Build model Surfaces
VESTA viewer VESTA Documentation Access note VESTA is free of charge under its published terms, but its distributed files are not to be redistributed without written permission; drawings require acknowledgement.	A desktop visualizer for crystal, volumetric, and morphology data; a rendered view documents display choices, not structure identity or a calculation result.	GUIFree proprietary	Find structure Build model Charge density Analyze
VMD viewer Official entry Access note The legacy official site is HTTP-only; downloads and account requirements may change.	Visualizes molecular structures, trajectories, and volumetric fields.	GUI · CLIMixed access	Build model Charge density AIMD Finite-temperature sampling
XCrySDen viewer XCrySDen Access note This legacy official endpoint is HTTP-only; do not send credentials or sensitive data.	Use XCrySDen for crystal, density, Brillouin-zone, k-path, and Fermi-surface views in supported formats.	GUIOpen	Find structure Build model Charge density Analyze

Choose methods, engines, pseudopotentials, and basis sets

Open the implementation and method data needed to define a calculation; software identity is not a convergence or validity result.

Choose methods, engines, pseudopotentials, and basis sets: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
ABACUS engine Official entry	Runs periodic electronic-structure calculations with plane waves or numerical atomic orbitals.	CLI · HPCOpen	Method setup Convergence Relax SCF
ABINIT engine ABINIT Homepage Source repository ABINIT pseudopotential guidance ABINIT tutorials	An electronic-structure suite with ground-state, response, phonon, and many-body perturbation workflows documented as separate capabilities.	CLIOpen	Method setup Convergence Relax SCF +13 more Energies EOS Bands DOS / PDOS Elasticity Dielectric Polarization Piezoelectric Phonons EPC Optics Quasiparticles BSE / excitons
AMS BAND engine AMS BAND manual	Use AMS BAND for licensed periodic DFT through BAND and AMS tools.	GUI · CLI · PythonCommercial	Method setup Convergence Relax SCF
Basis Set Exchange basis Official entry	Provides basis-set metadata and downloads for molecular calculations.	Web · APIOpen	Method setup Convergence
BigDFT engine BigDFT	Use BigDFT for wavelet-based and large-system electronic-structure work.	CLI · PythonOpen	Method setup Convergence Relax SCF
BIOVIA Materials Studio engine BIOVIA Materials Studio	Use BIOVIA Materials Studio for licensed integrated materials modeling and electronic-structure work.	GUICommercial	Method setup Convergence Relax SCF
CASTEP engine CASTEP	Use CASTEP for plane-wave materials calculations through an available licence or academic route.	CLI · GUIMixed access	Method setup Convergence Relax SCF
CONQUEST engine Official entry	Runs large-scale and linear-scaling electronic-structure calculations.	CLI · HPCOpen	Method setup Convergence Relax SCF
CP2K engine CP2K Homepage Source repository CP2K basis and potential data CP2K exercises	An atomistic simulation package spanning electronic-structure, molecular-dynamics, optimization, and mixed quantum/classical methods.	CLI · LibraryOpen	Method setup Convergence Relax SCF +6 more Energies EOS Adsorption Reaction paths Diffusion AIMD
CRYSTAL engine CRYSTAL	Use CRYSTAL for periodic local Gaussian-basis calculations.	CLICommercial	Method setup Convergence Relax SCF
DFT-FE engine Official entry	Runs finite-element density-functional calculations on massively parallel systems.	CLI · HPCOpen	Method setup Convergence Relax SCF
DFTB+ engine DFTB+	Use DFTB+ for scientifically justified approximate density-functional tight binding.	CLIOpen	Method setup Convergence Relax SCF
DFTK engine · library Official entry	Provides a Julia toolkit for plane-wave density-functional calculations.	JuliaOpen	Method setup Convergence SCF Analyze
Elk engine Elk	Use Elk for open all-electron full-potential LAPW calculations.	CLIOpen	Method setup Convergence Relax SCF
exciting engine exciting exciting tutorials	Use exciting for all-electron LAPW ground-state or excited-state calculations.	CLIOpen	Method setup Convergence Relax SCF
FHI-aims engine FHI-aims	Use FHI-aims for all-electron numeric atom-centered orbital calculations.	CLIMixed access	Method setup Convergence Relax SCF
FLEUR engine FLEUR	Use FLEUR for full-potential LAPW electronic or magnetic calculations.	CLIOpen	Method setup Convergence Relax SCF
GBRV pseudopotential library pseudopotential GBRV pseudopotential library	Use GBRV pseudopotential library for published solid-state testing of ultrasoft pseudopotentials.	WebOpen	Method setup Convergence
GPAW engine GPAW	Use GPAW for PAW calculations on real-space grids or plane waves with ASE integration.	Python · CLIOpen	Method setup Convergence Relax SCF +4 more Surfaces Adsorption Optics Spectroscopy
GPAW setups pseudopotential Official entry	Documents and distributes GPAW PAW setup data.	WebOpen	Method setup Convergence
JDFTx engine Official entry	Runs plane-wave electronic-structure and joint density-functional calculations.	CLI · HPCOpen	Method setup Convergence Relax SCF +1 more Surfaces
JTH PAW datasets pseudopotential Official entry	Provides PAW atomic datasets for compatible ABINIT workflows.	WebOpen	Method setup Convergence
NWChem engine · molecular Official entry	Runs scalable molecular and periodic electronic-structure calculations.	CLI · HPCOpen	Method setup Convergence Relax SCF
Octopus engine Octopus Octopus tutorials	Use Octopus for real-space ground-state or time-dependent work.	CLIOpen	Method setup Convergence Relax SCF +2 more Optics Spectroscopy
ONETEP engine ONETEP	Use ONETEP for linear-scaling DFT for large systems.	CLIMixed access	Method setup Convergence Relax SCF
OpenMX engine OpenMX	Use OpenMX for localized pseudoatomic-orbital electronic and transport-related work.	CLIOpen	Method setup Convergence Relax SCF
PseudoDojo pseudopotential PseudoDojo	Use PseudoDojo for norm-conserving pseudopotentials with selectable validation data.	WebOpen	Method setup Convergence
Psi4 engine · molecular Official entry	Runs open-source molecular electronic-structure calculations.	CLI · PythonOpen	Method setup Convergence SCF
PSLibrary pseudopotential PSLibrary	Use PSLibrary for versioned PAW and ultrasoft pseudopotentials for QE.	WebOpen	Method setup Convergence
PySCF engine · molecular Official entry	Provides molecular and periodic electronic-structure methods through Python.	PythonOpen	Method setup SCF Quasiparticles
Q-Chem engine · molecular Official entry	Runs licensed molecular electronic-structure calculations documented in the official manual.	CLI · HPCCommercial	Method setup Convergence SCF Spectroscopy
Qbox engine Official entry	Runs parallel plane-wave electronic-structure and molecular-dynamics calculations.	CLI · HPCOpen	Method setup Convergence Relax SCF +1 more AIMD
Quantum ESPRESSO engine Quantum ESPRESSO Homepage Source repository Quantum ESPRESSO Learn	A plane-wave and pseudopotential electronic-structure suite with ground-state, response, phonon, molecular-dynamics, and post-processing executables.	CLIOpen	Method setup Convergence Relax SCF +15 more Energies EOS Surfaces Bands DOS / PDOS Charge density Magnetic state Elasticity Dielectric Polarization Piezoelectric Phonons EPC Reaction paths AIMD
Quantum ESPRESSO pseudopotential portal pseudopotential Quantum ESPRESSO pseudopotential portal	Use Quantum ESPRESSO pseudopotential portal for browsing QE-oriented files and provenance.	WebOpen	Method setup Convergence
QuantumATK engine QuantumATK	Use QuantumATK for licensed integrated atomistic, electronic, and transport work.	GUI · PythonCommercial	Method setup Convergence Relax SCF
SG15 ONCV potentials pseudopotential Official entry Access note The official SG15 archive is HTTP-only; record the exact downloaded file and test it for the intended calculation.	Provides optimized norm-conserving pseudopotentials.	WebOpen	Method setup Convergence
SIESTA engine SIESTA Homepage Source repository	A localized-orbital electronic-structure package used for periodic calculations and as a parent engine for selected transport workflows.	CLIOpen	Method setup Convergence Relax SCF +6 more Energies Surfaces Adsorption Bands DOS / PDOS Quantum transport
Standard Solid State Pseudopotentials pseudopotential Standard Solid State Pseudopotentials	Use Standard Solid State Pseudopotentials for tested QE-compatible precision and efficiency tables.	WebOpen	Method setup Convergence
VASP engine VASP Homepage VASP PAW dataset guidance VASP tutorials VASP workshop material	A licensed electronic-structure package documented for periodic ground-state, response, dynamics, and post-processing calculations.	CLIRestricted licence	Method setup Convergence Relax SCF +21 more Energies EOS Defects Surfaces Adsorption Interfaces Bands DOS / PDOS Charge density Potential / alignment Magnetic state Magnetic interactions Elasticity Dielectric Polarization Piezoelectric Phonons Reaction paths Diffusion AIMD Optics
WIEN2k engine WIEN2k Access note This legacy official endpoint is HTTP-only; do not send credentials or sensitive data.	Use WIEN2k for all-electron full-potential APW/LAPW calculations.	CLI · GUICommercial	Method setup Convergence Relax SCF

Run, restart, scale, and record provenance

Manage calculations, schedulers, environments, workflow state, restart lineage, and reusable execution records.

Run, restart, scale, and record provenance: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
AiiDA workflow · provenance AiiDA Homepage Source repository AiiDA tutorials	A workflow and provenance infrastructure for automating calculations and retaining queryable data-process lineage.	Python · CLI · WebOpen	SCF Analyze Validate Preserve
Apptainer hpc · container Official entry	Packages portable containers for HPC environments.	CLIOpen	Method setup Preserve
atomate2 workflow Official entry	Defines materials simulation workflows on top of jobflow.	Python · HPCOpen	Method setup Relax SCF Analyze +1 more Preserve
Atomic Simulation Recipes workflow Official entry	Provides composable recipes for atomic-scale simulation tasks.	PythonOpen	Method setup SCF Analyze Preserve
custodian workflow Official entry	Runs monitored jobs with explicit error handlers.	PythonOpen	SCF Preserve
EasyBuild hpc · package-manager Official entry	Automates reproducible builds of scientific software stacks.	CLIOpen	Method setup Preserve
FireWorks workflow Official entry	Executes and records distributed computational workflows.	Python · HPCOpen	SCF Analyze Preserve
jobflow workflow Official entry	Builds composable computational job graphs.	PythonOpen	SCF Analyze Preserve
Open MPI hpc · library Official entry	Provides an MPI runtime and programming interface for parallel applications.	CLI · APIOpen	Method setup Preserve
OpenPBS scheduler · hpc Official OpenPBS repository	Schedules batch jobs on supported HPC systems.	CLI · HPCOpen	SCF Preserve
Parsl workflow Official entry	Executes Python workflows across laptops, clusters, and remote systems.	Python · HPCOpen	SCF Analyze Preserve
pyiron workflow Official entry	Provides an integrated environment for atomistic simulation workflows and data.	Python · HPCOpen	Build model Method setup Relax SCF +2 more Analyze Preserve
signac workflow · provenance Official entry	Organizes file-based computational data spaces and workflows.	PythonOpen	Analyze Preserve
Slurm scheduler · hpc Official entry	Schedules and inspects batch jobs on supported HPC systems.	CLI · HPCOpen	SCF Analyze Preserve
Spack hpc · package-manager Official entry	Builds and manages scientific software stacks on HPC systems.	CLIOpen	Method setup Preserve

Analyze energies and ground-state properties

Inspect energies, bands, densities, fields, bonding, magnetism, defects, surfaces, interfaces, and related ground-state evidence.

Analyze energies and ground-state properties: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
AbiPy postprocess · workflow Official entry	Builds ABINIT inputs and workflows and analyzes ABINIT results.	PythonOpen	Method setup Bands DOS / PDOS Phonons +2 more Quasiparticles Analyze
Critic2 bonding · postprocess Critic2	Use Critic2 for critical-point, basin, and scalar-field topology analysis.	CLIOpen	Charge density Bonding
doped defect · library Official entry	Generates point defects and analyzes defect formation energies and charge-state thermodynamics.	PythonOpen	Build model Defects
FermiSurfer viewer · fermi-surface Official entry	Visualizes Fermi surfaces from full-zone band-energy data.	GUIOpen	Full BZ / Fermi surface
Henkelman-group Bader analysis bonding · postprocess Henkelman-group Bader analysis	Use Henkelman-group Bader analysis for grid-based Bader partitioning.	CLIOpen	Charge density Bonding
IFermi postprocess · fermi-surface Official entry	Generates and analyzes Fermi surfaces from electronic-structure data.	PythonOpen	Full BZ / Fermi surface
LOBSTER bonding · postprocess LOBSTER Access note This legacy official endpoint is HTTP-only; do not send credentials or sensitive data.	Use LOBSTER for projection-based chemical-bonding analysis.	CLIRegistration	Bonding DOS / PDOS
py4vasp postprocess Official entry	Reads and visualizes VASP calculation results through the official Python interface.	PythonRestricted licence	Bands DOS / PDOS Charge density Potential / alignment +1 more Analyze
PyProcar postprocess PyProcar	Use PyProcar for projected bands, Fermi surfaces, and spin textures.	Python · CLIOpen	Bands DOS / PDOS Full BZ / Fermi surface Magnetic state +1 more Magnetic interactions
sisl postprocess · library Official entry	Represents atomistic systems and reads or analyzes electronic-structure outputs.	PythonOpen	Build model Bands DOS / PDOS Quantum transport
Spinney defect · library Official entry Access note Review current maintenance and release status before adoption.	Analyzes point-defect thermodynamics and charge-state stability.	PythonOpen	Defects
sumo postprocess sumo	Use sumo for band, DOS, and optical plotting from supported codes.	CLI · PythonOpen	Bands DOS / PDOS Optics
VASPKIT postprocess Official VASPKIT documentation source	Use VASPKIT for documented VASP-centered pre/post-processing.	CLIOpen	Bands DOS / PDOS Full BZ / Fermi surface Potential / alignment

Study lattice, temperature, EPC, and superconductivity

Work with phonons, force constants, finite-temperature sampling, thermal transport, electron–phonon coupling, and superconductivity.

Study lattice, temperature, EPC, and superconductivity: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
ALAMODE lattice-dynamics · anharmonic Official entry	Builds and analyzes anharmonic lattice-dynamical models.	CLIOpen	Anharmonic phonons Thermal transport
almaBTE thermal-transport Official entry Access note The legacy official entry is HTTP-only; review current maintenance and release status before adoption.	Solves lattice thermal transport from anharmonic force-constant data.	CLI · HPCOpen	Thermal transport
elphbolt epc · transport Official entry Access note Review current maintenance and documentation before adoption.	Solves coupled electron–phonon Boltzmann transport equations.	CLI · HPCOpen	EPC Electronic transport
EPIq epc Official entry	Interpolates electron–phonon matrix elements and related observables.	CLI · HPCOpen	EPC Superconductivity
EPW epc · postprocess EPW Homepage Source repository	A Wannier-based code for electron-phonon coupling and related electronic, transport, and superconducting observables using compatible parent data.	CLIOpen	EPC Superconductivity Electronic transport
hiPhive anharmonic · library Official entry	Fits higher-order force constants from atomistic force data.	PythonOpen	Anharmonic phonons Thermal transport
kALDo thermal-transport Official entry	Computes anharmonic phonon lifetimes and thermal conductivity.	PythonOpen	Anharmonic phonons Thermal transport
Perturbo epc · transport Official entry	Interpolates electron–phonon interactions for scattering and carrier-transport calculations.	CLI · HPCOpen	EPC Electronic transport
Phoebe transport Official entry	Solves phonon and electron Boltzmann transport equations.	CLI · HPCOpen	Thermal transport Electronic transport
Phono3py lattice-dynamics · postprocess Phono3py Homepage Source repository	An anharmonic lattice-dynamics package for third-order force constants, phonon interactions, and lattice-thermal-transport analysis.	CLI · PythonOpen	Anharmonic phonons Thermal transport Convergence
phononwebsite viewer · lattice-dynamics Official entry	Visualizes phonon modes, excitons, and structures from supported code formats.	WebOpen	Phonons Anharmonic phonons BSE / excitons
Phonopy lattice-dynamics · postprocess Phonopy mode-animation guide Homepage Documentation Source repository Phonopy examples Access note Mode animation supports diagnosis but does not establish whether an imaginary mode is physical.	A harmonic lattice-dynamics package that constructs and analyzes force-constant models from external force calculations.	CLI · GUI · PythonOpen	Phonons Convergence
PLUMED enhanced-sampling · library Official entry	Adds collective variables and enhanced-sampling methods to supported molecular-dynamics engines.	CLI · LibraryOpen	AIMD Finite-temperature sampling
SCTK superconductivity Official entry Access note Review current maintenance and documentation before adoption.	Provides tools for superconducting density-functional calculations.	CLI · HPCOpen	Superconductivity
ShengBTE thermal-transport Official entry	Solves the phonon Boltzmann transport equation from anharmonic force constants.	CLI · HPCOpen	Anharmonic phonons Thermal transport
SSCHA anharmonic · lattice-dynamics Official entry	Calculates anharmonic free energies and temperature-dependent lattice dynamics.	Python · HPCOpen	Anharmonic phonons Finite-temperature sampling
TDEP lattice-dynamics · anharmonic Official entry	Fits temperature-dependent effective potentials and derives finite-temperature lattice properties.	CLIOpen	Anharmonic phonons Thermal transport Finite-temperature sampling

Study excited states, topology, and transport

Use optics, GW/BSE, Wannier, Berry, topology, electronic transport, and quantum-transport resources.

Study excited states, topology, and transport: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
AMSET transport · postprocess Official entry Access note Check the current documentation for supported parent-code inputs before planning a workflow.	Computes carrier transport from compatible first-principles inputs.	PythonOpen	Electronic transport
BerkeleyGW gw-bse · postprocess BerkeleyGW	Use BerkeleyGW for GW and Bethe-Salpeter calculations.	CLIOpen	Quasiparticles BSE / excitons
BoltzTraP2 transport · postprocess BoltzTraP2	Use BoltzTraP2 for semiclassical electronic transport interpolation.	Python · CLIOpen	Electronic transport
IrRep symmetry · postprocess Official entry	Determines symmetry eigenvalues and band irreducible representations.	Python · CLIOpen	Bands Topology
Kwant quantum-transport · library Official entry	Builds tight-binding systems and calculates coherent quantum transport.	PythonOpen	Quantum transport
PAOFLOW postprocess · transport Official entry	Builds interpolated Hamiltonians and evaluates electronic response and transport.	PythonOpen	Bands Berry phase / curvature Topology Electronic transport
PythTB tight-binding · topology Official entry	Builds tight-binding models and evaluates Berry-phase quantities.	PythonOpen	Wannier Berry phase / curvature Topology
qeirreps symmetry · postprocess Official entry	Extracts band irreducible representations from compatible Quantum ESPRESSO outputs.	Python · CLIOpen	Bands Topology
SALMON optics · engine Official entry	Runs real-time TDDFT simulations of light–matter interaction.	CLI · HPCOpen	Optics Spectroscopy
SPEX gw-bse · engine Official entry	Runs all-electron GW and response calculations.	CLI · HPCOpen	Quasiparticles BSE / excitons
spgrep symmetry · library Official entry	Computes space-group representations for symmetry analysis.	PythonOpen	Bands Topology
TBmodels tight-binding · wannier Official entry	Stores and manipulates Wannier tight-binding models.	PythonOpen	Wannier Topology
TranSIESTA and TBtrans quantum-transport Official entry	Provides NEGF electronic transport within the SIESTA ecosystem.	CLI · HPCOpen	Quantum transport
Wannier90 wannier · topology Wannier90 Homepage Source repository Wannier90 tutorials	A code for constructing Wannier representations and using them for interpolation and selected Berry, topology, and transport analyses.	CLI · LibraryOpen	Wannier Full BZ / Fermi surface Berry phase / curvature Topology +1 more Electronic transport
WannierBerri wannier · postprocess Official entry	Interpolates Berry-phase, Fermi-surface, and transport quantities from Wannier models.	PythonOpen	Wannier Full BZ / Fermi surface Berry phase / curvature Topology +1 more Electronic transport
WannierTools wannier · topology WannierTools	Use WannierTools for topological and surface-state analysis from a validated tight-binding model.	CLIOpen	Wannier Berry phase / curvature Topology
WEST gw-bse · engine Official entry	Runs large-scale GW and related many-body perturbation calculations.	CLI · HPCOpen	Quasiparticles BSE / excitons
Yambo gw-bse · postprocess Yambo	Use Yambo for many-body perturbation and optical calculations.	CLIOpen	Quasiparticles BSE / excitons Optics
Z2Pack topology · library Official entry Access note Check the current documentation for supported parent-code interfaces before planning a workflow.	Computes topological invariants from hybrid Wannier charge-centre evolution.	PythonOpen	Berry phase / curvature Topology

Validate, compare, preserve, and archive

Compare results, record uncertainty and provenance, package reusable objects, and deposit stable research records.

Validate, compare, preserve, and archive: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
BagIt standard · archive RFC 8493	Defines a file-packaging convention for transferable bags with manifests.	WebOpen	Preserve
DataCite Metadata Schema standard · metadata Official entry	Defines metadata fields used to identify and cite research outputs.	WebOpen	Preserve
Figshare archive Figshare	Use Figshare for paper-linked and author-deposited supplementary structures or calculation data.	WebOpen	Find structure Analyze Preserve
ioChem-BD archive · provenance Official entry	Publishes and preserves computational chemistry data and provenance.	WebOpen	Analyze Preserve
IUPAC Gold Book reference · terminology Official Gold Book DOI	Provides authoritative chemical terminology and definitions.	WebOpen	Energies EOS Analyze Validate
Materials Cloud Archive archive Materials Cloud Archive	Use Materials Cloud Archive for paper-linked datasets, inputs, outputs, provenance, and supplementary evidence.	WebOpen	Find structure Analyze Preserve
Materials Data Facility archive Materials Data Facility	Use MDF to discover and retrieve published materials datasets across participating repositories.	Web · API · PythonOpen	Find structure Analyze Preserve
NIST Materials Data Repository archive NIST Materials Data Repository	Use NIST MDR for citable public materials datasets and supporting research records.	WebOpen	Find structure Analyze Preserve
NIST uncertainty guidance manual · reference Official entry	Provides a primary reference for evaluating and expressing measurement uncertainty.	WebOpen	Analyze Validate
Python language · analysis Homepage Documentation Source repository	A general programming language used here for transparent parsing, transformation, validation, and plotting companions.	Language · CLIOpen	Build model Convergence Analyze Validate +1 more Preserve
RO-Crate standard · provenance Official entry	Packages research objects with machine-readable metadata and linked files.	WebOpen	Preserve
Zenodo archive Zenodo Access note The official site blocked automated access during the 2026-08-10 audit; open it manually and recheck current access.	Use Zenodo when papers, authors, or projects deposit versioned structures, inputs, outputs, or analysis data.	WebOpen	Find structure Analyze Preserve

Learn from manuals, tutorials, schools, books, and communities

Use primary documentation and maintained teaching routes; a tutorial example is not a universal parameter recommendation.

Learn from manuals, tutorials, schools, books, and communities: official entries and connections to the research workflow
Resource	Best used for	Access	Used in
CECAM community · school Official entry	Hosts computational science workshops, schools, and community programmes.	WebOpen	Method setup Analyze Validate
Density Functional Theory: A Practical Introduction book Publisher DOI	Provides a practice-oriented introduction to density-functional calculations.	WebSubscription	Method setup Convergence Analyze
Electronic Structure Library events community · school Official entry	Lists electronic-structure software workshops and schools.	WebOpen	Method setup Analyze
Electronic Structure: Basic Theory and Practical Methods book Publisher DOI	Provides a broad textbook treatment of electronic-structure theory and methods.	WebSubscription	Method setup Analyze Validate
Materials Cloud Learn tutorial Materials Cloud Learn	Use Materials Cloud Learn for recorded lectures and schools across QE, AiiDA, Wannier90, and related tools.	WebOpen	Method setup Analyze Validate Preserve
MateriApps portal · community MateriApps	Use MateriApps for a Japanese/English task-oriented computational-materials software concierge.	WebOpen	Method setup Analyze Validate Preserve
MateriApps Materials Project to QE hands-on guide tutorial MateriApps Materials Project to QE hands-on guide	Use MateriApps Materials Project to QE hands-on guide for a Japanese browser-to-structure-to-QE practical example.	WebOpen	Method setup Analyze Validate Preserve
MolSSI Education tutorial · course Official entry	Collects maintained computational molecular-science lessons and workshops.	WebOpen	Method setup Analyze Preserve
Psi-k community · school Official entry	Connects the electronic-structure community through schools, workshops, and scientific meetings.	WebOpen	Method setup Analyze Validate
材料模拟与计算 (Materials Simulation and Computing) book · course Open course page	Use this Chinese university course for materials-modeling and GUI-based first-principles practice.	WebRegistration	Method setup Analyze Validate Preserve

Find and qualify structures and data

2DMatPedia

AFLOW

AFLOW Encyclopedia of Crystallographic Prototypes

Alexandria database

American Mineralogist Crystal Structure Database

BiDB

Cambridge Structural Database

Catalysis-Hub

Computational 2D Materials Database

Crystallography Open Database

Inorganic Crystal Structure Database

IZA Structure Database

JARVIS

Materials Platform for Data Science

NIMS MatNavi and AtomWork

NOMAD

Open Quantum Materials Database

OPTIMADE providers

PAULING FILE

Pearson's Crystal Data

PubChem

QCArchive

QMOF Database

RCSB PDB

SpringerMaterials

Theoretical Crystallography Open Database

Inspect, standardize, and build models

Atomsk

Avogadro

Bilbao Crystallographic Server

CatKit

Crystal Toolkit

CrystalMaker

DockOnSurf

FINDSYM

Gemmi

IUCr checkCIF

Jmol and JSmol

Mercury

Mol*

OgreInterface

Open Babel

OVITO

Packmol

ParaView

PyCifRW

pymatgen-analysis-defects

PyXtal

RDKit

ShakeNBreak

Surfaxe

VMD

XCrySDen

Choose methods, engines, pseudopotentials, and basis sets

ABACUS

AMS BAND

Basis Set Exchange

BigDFT

BIOVIA Materials Studio

CASTEP

CONQUEST

CRYSTAL

DFT-FE

DFTB+

DFTK

Elk

exciting

FHI-aims

FLEUR

GBRV pseudopotential library

GPAW

GPAW setups

JDFTx

JTH PAW datasets

NWChem

Octopus

ONETEP

OpenMX

PseudoDojo