requirements.txt

torch>=2.1.0                
numpy==1.26.4        
pandas==1.4.0
matplotlib
gradio>=4.33.1
huggingface-hub
pydantic==2.10.6
rdkit>=2024.3.5
imageio==2.34.1
hydra-core==1.3.2
omegaconf==2.3.0
pdbpp>=0.10.2
torchvision==0.18.0
tqdm==4.66.4
requests>=2.32.0
lpips==0.1.4
pyscf>=2.10.0
pyberny>=0.6.3
git+https://github.com/pyscf/semiempirical