molecular-dynamics-analysis
Bounded-memory asynchronous streaming for native PyTorch/PyG molecular-data shards, with remote prefetch from Hugging Face and Google Drive.
A package to find collective variables of dynamical systems by training neural networks
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
A python molecular dynamics data analysis tool.
