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pypi.org "umbrella sampling" keyword

tm-spec 0.3.0
Third Matter Specification — declarative YAML metalanguage and toolchain for DFT/MLIP/MD calculat...
2 versions - Latest release: 5 months ago - 18 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
DFT 1 molecular dynamics 1 MLIP 1 NEB 1 metadynamics 1 reproducibility 1 paper SI 1 NOMAD 1 YAML 1 JSON Schema 1 Fe-S minerals 1