Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
Package Information
No reported malware or high/critical advisories · Details
The current version has no OSV.dev malware reports and no critical or high-severity vulnerabilities.
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Dependencies
47 optional dependencies
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ase>=3.22[ase]extra == "ase"
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ase>=3.22[examples]extra == "examples"
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ase>=3.22[all]extra == "all"
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dftd3>=1.0[d3]extra == "d3"
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dftd4>=3.7[d4]extra == "d4"
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e3nn>=0.4.4[all]extra == "all"
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e3nn>=0.4.4[examples]extra == "examples"
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e3nn>=0.4.4[gnn]extra == "gnn"
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h5py>=3.0[ani]extra == "ani"
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h5py>=3.0[examples]extra == "examples"
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h5py>=3.0[hub]extra == "hub"
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hydra-core>=1.3[all]extra == "all"
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hydra-core>=1.3[hydra]extra == "hydra"
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ipykernel[all]extra == "all"
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ipykernel[examples]extra == "examples"
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jupyter[all]extra == "all"
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jupyter[examples]extra == "examples"
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mace-torch==0.3.16[examples]extra == "examples"
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mace-torch==0.3.16[all]extra == "all"
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matplotlib>=3.8[examples]extra == "examples"
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matplotlib>=3.8[all]extra == "all"
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myst-nb>=1.1[docs]extra == "docs"
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nbconvert[all]extra == "all"
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nbconvert[examples]extra == "examples"
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nbformat[examples]extra == "examples"
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nbformat[all]extra == "all"
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nequip==0.6.2[all]extra == "all"
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nequip==0.6.2[examples]extra == "examples"
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omegaconf>=2.3[all]extra == "all"
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omegaconf>=2.3[hydra]extra == "hydra"
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openmm>=8.0[opls]extra == "opls"
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openmm>=8.0[examples]extra == "examples"
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pydata-sphinx-theme>=0.15[docs]extra == "docs"
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pymdi>=1.4[mdi]extra == "mdi"
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pytest[dev]extra == "dev"
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pytest[all]extra == "all"
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rdkit>=2023.9[opls]extra == "opls"
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rdkit>=2023.9[examples]extra == "examples"
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rdkit>=2023.9[ffnn]extra == "ffnn"
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sphinx>=7[docs]extra == "docs"
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sphinx-copybutton[docs]extra == "docs"
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sphinx-design[docs]extra == "docs"
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sphinx-togglebutton[docs]extra == "docs"
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tomli[d4]extra == "d4"
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torchani==2.9.0[ani]extra == "ani"
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vesin-torch>=0.3[all]extra == "all"
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vesin-torch>=0.3[vesin]extra == "vesin"