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
- ase >=3.24.0
- chemiscope >=1.0.3
- datashader >=0.19.0
- pyarrow
- pydantic
- pydantic-yaml
- pymatgen >=2026.3.23
- pytdc >=0.3.6
- rdkit >=2024.9.4
- umap-learn
- wandb
- zarr >=3.2
18 optional dependencies
-
bblean>=0.10.3[eval]extra == "eval"
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cuequivariance==0.9.1[cuda]extra == "cuda"
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cuequivariance-ops-torch-cu12==0.9.1[cuda]extra == "cuda"
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cuequivariance-torch==0.9.1[cuda]extra == "cuda"
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lightgbm>=4.6.0[eval]extra == "eval"
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mace-torch>=0.3.16[cpu]extra == "cpu"
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mace-torch>=0.3.16[cuda]extra == "cuda"
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molfeat[eval]extra == "eval"
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nvidia-cusparselt-cu12[cuda]extra == "cuda"
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nvmolkit>=0.5.0[cuda]extra == "cuda"
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pandas[eval]extra == "eval"
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pyyaml[eval]extra == "eval"
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scikit-learn[eval]extra == "eval"
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scipy[eval]extra == "eval"
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torch>=2.5.1[cuda]extra == "cuda"
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torch>=2.5.1[cpu]extra == "cpu"
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torch-sim-atomistic[cuda]extra == "cuda"
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torch-sim-atomistic[cpu]extra == "cpu"