omnilab / oqmd

1.x-dev 2026-10-17 10:27 UTC

Requires

• php: >=8.2
• omniscient/omnilab: ^1.0@dev
• symfony/http-client: ^6.4|^7.0|^8.0

Requires (Dev)

• phpunit/phpunit: ^11.0

MIT

• Marco Meyer

• science
• materials
• chemistry
• omnilab
• oqmd
• dft
• formation energy

Published on Packagist.org on 2026-10-17 12:17 UTC

README

Not tested live. OQMD did not answer on 2026-10-15 (a 502 "Server Error", then time-outs on oqmd.org and on its API, retried over forty minutes). The package follows OQMD's published API documentation, and its tests read the example answer of that documentation. Details in docs/index.md.

The Open Quantum Materials Database (Northwestern University) for omniscient/omnilab: DFT formation energies of some 700,000 materials - an entry by its OQMD id: its formula, space group, prototype, atoms and element types, volume, formation energy, distance to the convex hull, band gap, its ICSD id, the entry it duplicates -; the entries of a composition (Al2O3) or a phase space (Fe-O). No key.

$oqmd = (new OqmdSourceFactory($http))->create(['mailto' => '[e-mail]']);
$entry = $oqmd->entity('oqmd:16974');           // or its page oqmd.org/materials/entry/16974
$entry->property('formation_energy_per_atom');  // eV/atom
$oqmd->search(new Query('Fe-O', limit: 50));    // the entries of that phase space

omnilab:
    sources:
        oqmd:
            factory: oqmd
            options:
                mailto: '[e-mail]'   # in the User-Agent

Terms of use

OQMD states its terms on oqmd.org (not reachable when this was written). Cite: J. E. Saal, S. Kirklin, M. Aykol, B. Meredig, C. Wolverton, Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD), JOM 65, 1501-1509 (2013); and S. Kirklin et al., The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies, npj Computational Materials 1, 15010 (2015).

Responsibility

This package is an independent, unofficial client: it is not affiliated with, endorsed by or sponsored by the OQMD team (Northwestern University). It reaches their service on behalf of whoever runs it, and it does not redistribute their data beyond the short excerpts recorded as test fixtures. Its MIT licence covers this package's code only and grants no right to the service or to its data.

Whoever installs and runs this package is responsible for complying with the terms above, for obtaining whatever they require (an account, a key, a licence or subscription, an attribution or a citation, a rate limit to respect), and for any use made of what it returns. The authors publish it free of charge, make no commercial use of it, and accept no liability for how it is used (see LICENSE).

License (of this package's code): MIT.