Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
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Dependencies
- ase
- configargparse
- e3nn >=0.4.4
- huggingface-hub
- hydra-core >=1.3
- lightning
- lmdb
- matplotlib
- matscipy
- numpy
- omegaconf
- pandas
- scipy >=1.15
- torch >=2.4
- torch-geometric >=2.4
25 optional dependencies
-
ase[nl]extra == "nl"
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cuequivariance[cueq12]extra == "cueq12"
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cuequivariance[cueq13]extra == "cueq13"
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cuequivariance-ops-torch-cu12[cueq12]extra == "cueq12"
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cuequivariance-ops-torch-cu13[cueq13]extra == "cueq13"
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cuequivariance-torch[cueq12]extra == "cueq12"
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cuequivariance-torch[cueq13]extra == "cueq13"
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cupy-cuda12x[lammps12]extra == "lammps12"
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cupy-cuda13x[lammps13]extra == "lammps13"
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cython[lammps13]extra == "lammps13"
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cython[lammps12]extra == "lammps12"
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filelock[eqx]extra == "eqx"
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matscipy[nl]extra == "nl"
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ninja[eqx]extra == "eqx"
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nvalchemi-toolkit>=0.1.0[nvalchemi]extra == "nvalchemi"
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nvalchemi-toolkit-ops[nvalchemi]extra == "nvalchemi"
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openequivariance>=0.5.4[oeq]extra == "oeq"
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openmm[openmm]extra == "openmm"
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openmm-ml[openmm]extra == "openmm"
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openmmtorch[openmm]extra == "openmm"
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pytest[dev]extra == "dev"
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ruff<0.17,>=0.16[dev]extra == "dev"
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torch-dftd[d3]extra == "d3"
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torch-sim-atomistic>=0.6.1[torchsim]extra == "torchsim"
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vesin[nl]extra == "nl"