pypi.org "geometry optimization" keyword
pgsym 0.2.4
Point-group symmetry tools on the PySCF atomic-orbital basis5 versions - Latest release: 24 days ago - 35 downloads last month - 0 stars on GitHub - 1 maintainer
pmeff 2.0.0
PMEFF — a self-contained universal molecular force field (Z = 1..118), NumPy-only, with a depende...16 versions - Latest release: 19 days ago - 188 downloads last month - 1 stars on GitHub - 1 maintainer
complax 1.1.2
A Python tool for automating microsolvation and geometry optimization using xTB.4 versions - Latest release: 2 months ago - 149 downloads last month - 0 stars on GitHub - 1 maintainer
ase-biaspot 0.1.12
User-defined bias potentials for ASE geometry optimization with learnable weights (nn.Parameter),...1 version - Latest release: 7 months ago - 41 downloads last month - 1 maintainer
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computational chemistry
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self-consistent field
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symmetry-adapted basis
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irreducible representation
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molecular symmetry
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bias potential
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