Validate, compare, preserve, and archive

Python

A general programming language used here for transparent parsing, transformation, validation, and plotting companions.

Access

Open

Interfaces

Language, CLI

Tags

language, analysis

Entry points reviewed

10 August 2026

Official entry points

• Homepagehomepage
• Documentationdocs
• Source repositorysource

Where in the research workflow

• Build or Modify a Computational Model
• Test Numerical Convergence
• Analyze and Compare Results
• Validate Results and Scientific Conclusions
• Document and Preserve the Study

Reviewed practical pages

• Audit a QE CalculationInspect the committed bcc Fe QE adverse case from its scientific question and visible numerical evidence through execution, convergence, provenance, and claim limits.
• Balance Reference Reactions and NormalizationUse exact rational stoichiometry to compare an elemental formation reaction with a distinct compound-reservoir reaction for one abstract deterministic energy fixture.
• Build a Comparable Energy LedgerFilter raw calculation records by composition, charge, evaluator, energy convention, completion, and state identity before constructing a normalized relative-energy table.
• Build a Reciprocal-Path Ledger Before Plotting BandsReconstruct a Silicon reciprocal-path ledger and band plot from a COD structure, SeeK-path standardization, and actual Quantum ESPRESSO 7.5 output.
• Build a Surface-Energy Ledger and Diagnose Bulk DriftUse an attributed published Si-surface ledger alongside a synthetic bulk-drift diagnostic, without confusing three table values with a converged slab series.
• Build an Adsorption-Energy and Free-Energy LedgerInspect an attributed CO/surface reaction ledger before using synthetic normalization and free-energy bookkeeping examples.
• Build an Auditable Defect Formation-Energy LedgerAssemble host, defect, atomic-reservoir, electron-reservoir, and scheme-total correction terms with explicit atom and charge sign conventions.
• Build an Interface-Energy and Separation LedgerReconstruct published Al/TiN contact and separation quantities while keeping their per-cell definitions distinct from an area-normalized interface ledger.
• Check a Born-Charge and Dielectric LedgerReconstruct a real Silicon Gamma-point dielectric tensor and Born-charge diagnostic from a bounded Quantum ESPRESSO DFPT run.
• Check a Compatible Difference-Density ClosureUse invented compatible grid cells to demonstrate full-cell difference-density closure before interpreting local lobes.
• Check a Harmonic-Mode LedgerReconstruct a real Silicon Γ-point QE 7.5 DFPT mode ledger while keeping a one-q-point calculation separate from a phonon-dispersion or stability claim.
• Check a Piezoelectric Tensor LedgerSeparate invented clamped-ion and internal piezoelectric terms before applying an invented compliance conversion.
• Check a Strain--Stress LedgerCompare invented signed strain--stress rows against an explicitly declared cubic stiffness model and retain a fit residual.
• Compare a Band Path with a Full-Zone Extremum SearchCompare one actual Silicon QE band path with one 260-point time-reversal-reduced sample from the nominal 8 x 8 x 8 mesh, then keep both sampled separations distinct from a converged fundamental gap.
• Compare a Full-Zone Isovalue with a Band-Path CrossingReconstruct a real Quantum ESPRESSO aluminium mesh and band path, then keep sampled crossings separate from a converged Fermi-surface claim.
• Compare Adsorption Sites, Coverage, and Periodic CellsGroup only matched adsorption states, relabel migrated structures, and separate physical coverage changes from periodic-cell sensitivity.
• Compare Charge, Spin, and Magnetic CandidatesFilter and rank explicitly enumerated electronic-state candidates under one common evaluator while retaining failed and incomparable cases.
• Compare Fresh and File-Initialized Electronic StatesSeparate interrupted-run restart from a new SCF initialized with compatible stored density or wavefunctions, then compare both paths with a controlled fresh solve.
• Compare Multiple Starts and Stationary CandidatesUse multiple physically motivated starting structures to expose distinct stationary candidates, preserve every basin, and avoid calling an accepted relaxation endpoint a verified minimum without curvature evidence.
• Compare Phase Enthalpies at Common PressureMinimize two invented phase branches at the same pressure, preserve the pV contribution, and locate a synthetic enthalpy crossing without making a stability claim.
• Compare Published Si Surface Energies and Work FunctionsReplot published OptB88vdW and experimental values for three silicon facets from a frozen, attributed InterMat Table 1 snapshot.
• Converge Basis Cutoffs and Real-Space GridsBuild, run, audit, tabulate, and plot a wavefunction-cutoff and charge-density-cutoff study while keeping the physical model and comparison target fixed.
• Converge Finite Size, Vacuum, and Image InteractionsTest the cell dimensions and boundary treatment that control periodic-image, concentration, slab-thickness, vacuum, and relaxation-volume errors.
• Converge k-Point Sampling and SmearingGenerate, run, inspect, tabulate, and plot a k-point study, using a full k-mesh-by-smearing matrix for metals rather than accepting a cancelling diagonal series.
• Converge q-Meshes, Response Grids, and InterpolationSeparate convergence of each response solve, the coarse q grid or perturbation grid, the interpolated representation, and the final integrated observable.
• Design a Traceable Energy–Volume SeriesKeep volume, deformation policy, relaxed degrees of freedom, method identity, electronic state, and convergence evidence attached to every point before fitting a curve.
• Diagnose Forces, Stress, and Electronic-State ContinuityRead an optimization history as coupled evidence from force, stress, displacement, electronic convergence, and state identity instead of trusting one stop message.
• Enumerate a Teaching Fixture of Lattice Matches and RegistriesEnumerate bounded integer supercell candidates for an invented two-dimensional lattice pair, then keep registry as a separate variable.
• Extract Side-Specific Work Functions from a Potential ProfileDetect two field-free vacuum plateaus in a synthetic planar potential and subtract one compatible Fermi level without averaging unlike surfaces.
• Fit an Anisotropy and Exchange LedgerFit a deliberately invented directional-energy and two-site exchange ledger while retaining its sign, normalization, and model boundaries.
• Fit and Challenge an Equation of StateFit one synthetic energy–volume dataset with Birch–Murnaghan, Murnaghan, and Vinet forms over two windows, preserving units and model spread.
• Inspect QE HPC Calculations from the TerminalInspect Quantum ESPRESSO files and Slurm records from a terminal while keeping scheduler state, program completion, numerical evidence, and scientific acceptance separate.
• Package a Reusable Reference-State LineageBind structure, method, state, charge density, wavefunctions, outputs, and downstream compatibility into one hashed reference-state manifest.
• Prepare a Fixed-Geometry Reference CalculationConvert an accepted optimization result into a fixed-geometry reference protocol while preserving model and Hamiltonian identity and recording every numerical refinement.
• Rebuild a Li–P Convex Hull from an OQMD SnapshotRebuild a binary lower convex envelope from a frozen 46-row public OQMD Li–P DFT-data snapshot while preserving entry identity and attribution.
• Reconstruct a Stored Total DOS and Define Closure TestsReconstruct a bounded Silicon total-DOS plot from stored Quantum ESPRESSO 7.5 SCF, uniform-NSCF, and dos.x output, then define the electron-count and projected-weight closure tests that remain unperformed.
• Replot a Published CoSb3 Transport OutputTrace and redraw a real CoSb3 BoltzTraP conductivity and Seebeck output while preserving relaxation-time, unit, source, and convergence boundaries.
• Replot Published Al/TiN Contact and Separation DataRedraw seven published Al/TiN PBE table rows to distinguish negative per-cell adhesion or interaction energy from the stated layer-removal comparison.
• Replot the CMR CO-on-fcc(111) Adsorption BenchmarkReproduce an attributed four-metal, four-method view of real published CMR adsorption energies from a hash-bound frozen snapshot.
• Select, Download, and Record PseudopotentialsSelect a tested pseudopotential family, download the exact file, record its method identity and checksum, and hand it to model-specific convergence without treating a provider recommendation as acceptance.
• Stress-Test a Hull Against a Missing CompetitorWithhold one stable LiP database entry and measure how the same OQMD Li–P snapshot changes hull membership, decomposition geometry, and the resulting claim.
• Trace a Charge-State Envelope and Neutrality RootFind lower-envelope charge states, thermodynamic transition levels, a skipped intermediate state, and one self-consistent toy Fermi level.
• Unwrap a Polarization Branch Along an Insulating PathFollow an invented Berry-phase polarization branch continuously along an invented insulating structural path.

What to verify

Check current official documentation, access terms, release compatibility, input semantics, and the evidence needed for the specific research claim.

A resource identity, reachable link, successful program run, or plausible figure does not by itself establish numerical convergence, scientific validity, or suitability for a material.