uMLIP-Interactive/requirements.txt at main · bracerino/uMLIP-Interactive · GitHub

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streamlit==1.64.0
plotly
pymatgen==2025.10.7 # 2026.5.4
matscipy==1.2.0 # required for ASE 3.26
ase==3.28.0
#ase==3.26.0
#phonopy==2.40.0
phonopy==2.41.0
py3Dmol==2.5.0


psutil
gputil

#torch==2.7.1  # compatible with MACE, CHGNet, SevenNet, orb-models, PET-MAD
torch==2.8.0 # compatible with MACE, CHGNet, SevenNet, orb-models
#torchvision==0.22.1
#torch==2.7.1
#torchaudio==2.7.1

cuequivariance==0.6.1
cuequivariance-torch==0.6.1
cuequivariance-ops-torch-cu12==0.6.1

mace-torch==0.3.16
chgnet==0.3.8
# sevenn==0.13.0 # available standalone in requirements-sevennet.txt
#mattersim
orb-models==0.7.0
#nequix==0.4.5 # now in requirements-nequix.txt (it pulls in the whole JAX stack)
#pet-mad==1.4.3

torch-dftd # for mace-mh d3 dispersion corrections

seekpath==2.2.1

#For Orb models
pynanoflann @ git+https://github.com/dwastberg/pynanoflann.git@af434039ae14bedcbb838a7808924d6689274168