The offline symmetry lab for crystals and molecules: crystal-orbital and SALC irreps, space-group irrep products, isotropy subgroups, phonon irreps, symmetry-adapted modulations, molecular point groups and MO diagrams -- from a POSCAR or an XYZ file.
Educational command-line interface to PySCF: run quantum chemistry calculations from a single XYZ file
Anthropic, PBC
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Bloomberg
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Hudson River Trading
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Meta
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NVIDIA
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Microsoft
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Depot
Continuous Integration
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