MatCore metadata | MatSci-SAM

Minimal MatCore Metadata

18 elements · 13 required · applies to every computational dataset

creatorRequired
Authors who generated the data and their institutional affiliations.
Same as dcterms:creator
titleRequired
Title of the dataset.
Same as dcterms:title
dateRequired
Date or dates when the dataset was created.
Same as dcterms:date
descriptionRequired
Brief description of the dataset.
Same as dcterms:description
disclaimerOptional
Intended uses, applicability, or known limitations supplied by the author.
materialRequired
Material represented by the data, including composition or chemistry range, structure, and microstructure.
Values come from the MatSci-SAM vocabulary
calculation-typeRequired
Type of calculation, such as static, dynamic, or sampling.
simulation-conditionsRequired
Environmental and boundary conditions, including an ensemble and values such as pressure or temperature where applicable.
methodRequired
Computational materials-science method used, such as DFT, GW, BSE, molecular dynamics, derivative methods, or machine learning.
software-codeRequired
Software name and version used to generate the data, with a DOI when available.
software-filesOptional
Input or run files, their description, and suitably sized sample data files when available.
Source-citationOptional
Citation or DOI for sources that describe the data.
Same as dcterms:bibliographicCitation
doiOptional
Dataset DOI and repository location when available and distinct from the associated publication.
Narrows dcterms:identifier
fundingOptional
Project funding sources, preferably using Crossref funder designations when available.
matcore-versionRequired
Version of the MatCore standard used for the metadata document.
matcore-idRequired
MatCore identifier assigned to the dataset.
matcore-dateRequired
Date when the MatCore metadata document was created.
licenseRequired
Dataset license expressed using an SPDX license identifier.
Narrows dcterms:license

DFT module

9 elements · optional method-specific tier

If the DFT module is supplied, xc-functional, potential, and basis-set are required within it.

xc-functionalRequired
Exchange-correlation functional, such as LDA, GGA, or hybrid, plus relevant parameters such as hybrid mixing.
potentialRequired
Potential type and details, including all-electron, pseudopotential, or PAW; valence-electron count and pseudopotential identity or type where applicable.
calculation-physicsOptional
Physical effects included in the calculation, such as spin polarization, relativistic effects, or noncollinear spin.
basis-setRequired
Basis type and its defining parameters, such as plane-wave cutoff or the number and type of localized basis functions.
k-pointsOptional
Reciprocal-space mesh and type, such as gamma-centered or Monkhorst-Pack, for periodic systems.
k-smearingOptional
Smearing function and reciprocal-space integration algorithm.
Self-consistent-field-convergenceOptional
Self-consistent-field mixing scheme and convergence tolerance.
state-occupationsOptional
Special treatment of state occupations, including finite-temperature or DeltaSCF occupations when applicable.
relaxation-convergenceOptional
Convergence criteria used when the dataset results from a structural relaxation.

Molecular dynamics, GW/BSE, machine learning, and Derivative modules are named in the paper, but their element tables are not included in this source.

Illustrative DFT record: silicon lattice relaxationSynthetic example

Synthetic teaching example created by MatSci-SAM. It is not source data from Greenberg et al., a stored dataset record, or validated benchmark data.

Minimal metadata

creator: Example Researcher, Example Materials Laboratory
title: PBE lattice relaxation of diamond-structure silicon
date: 2026-07-24
description: Static DFT relaxation of a periodic two-atom primitive silicon cell to estimate its equilibrium lattice parameter.
disclaimer: Synthetic teaching example; not validated benchmark data and not suitable for quantitative comparison.
material: Elemental silicon, Si; diamond-cubic crystal structure, space group Fd-3m; periodic primitive cell; no microstructure represented.
calculation-type: Static structural relaxation
simulation-conditions: Three-dimensional periodic boundaries, neutral cell, electronic ground state at 0 K, target external pressure 0 kbar.
method: DFT
software-code: Quantum ESPRESSO pw.x, version 7.2
software-files: Input deck, pseudopotential file identifier and checksum, relaxed structure, and text output would accompany a real deposit.
Source-citation: None; synthetic example. A real record would cite the dataset or publication.
doi: None; synthetic example.
funding: None; synthetic example.
matcore-version: Greenberg-2025-preliminary — local snapshot label, not an official MatCore release number
matcore-id: example:si-pbe-relax-001 — illustrative, nonpersistent identifier
matcore-date: 2026-07-24
license: CC-BY-4.0

DFT metadata

xc-functional: PBE generalized-gradient approximation
potential: PBE ultrasoft pseudopotential for silicon with four valence electrons; an exact file identifier and checksum would be supplied with a real record.
calculation-physics: Non-spin-polarized calculation using a scalar-relativistic pseudopotential.
basis-set: Plane waves; 40 Ry wave-function cutoff and 320 Ry charge-density cutoff.
k-points: Gamma-centered 8 × 8 × 8 mesh.
k-smearing: No smearing; fixed occupations appropriate to the insulating state.
Self-consistent-field-convergence: Linear mixing with mixing factor 0.7; electronic energy threshold 1 × 10⁻¹⁰ Ry.
state-occupations: Fixed occupations; eight valence electrons in the two-atom primitive cell.
relaxation-convergence: Maximum force below 1 × 10⁻⁴ Ry/Bohr, total-energy change below 1 × 10⁻⁵ Ry, and residual pressure below 0.5 kbar.

This example demonstrates structure; MatSci-SAM is not storing or validating a dataset record here.Open DFT in the vocabulary

Source: Greenberg et al. (2025), Towards MatCore: A Unified Metadata Standard for Materials Science. The element descriptions on this page are concise MatSci-SAM paraphrases of Figures 3 and 5.