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Author:
TorchSim Maintainers, Abhijeet Gangan, Janosh Riebesell, Orion Cohen
License:
The MIT License (MIT) Copyright 2025 Radical AI Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to d...
Summary:
A pytorch toolkit for calculating material properties using MLIPs
Latest version:
0.6.0
Required dependencies:
h5py
|
numpy
|
nvalchemi-toolkit-ops
|
tables
|
torch
|
tqdm
Optional dependencies:
ase
|
autodoc-pydantic
|
fairchem-core
|
furo
|
ipykernel
|
ipython
|
jsonschema
|
jupyter-core
|
jupyterlab
|
jupytext
|
mace-torch
|
mattersim
|
metatomic-ase
|
metatomic-torchsim
|
moyopy
|
myst-parser
|
nbsphinx
|
nequip
|
nequix
|
numpydoc
|
orb-models
|
phonopy
|
physical-validation
|
platformdirs
|
psutil
|
pymatgen
|
pytest
|
pytest-cov
|
scipy
|
sevenn
|
spglib
|
sphinx
|
sphinx-copybutton
|
sphinx-design
|
torch-sim-atomistic
|
upet
|
vesin
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