17 projects
shiftml
Predictions of chemical shieldings using machine learning
metatensor-torch
TorchScript bindings for metatensor
metatensor-core
Python bindings for metatensor
torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
patacrep
Songbook compilation chain
metatensor-operations
Operations to manipulate metatensor data types
chemiscope
Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules
vesin
A library to computes neighbor lists for atomistic system
metatrain
Atomistic models using metatensor
metatensor-learn
Building blocks for the atomistic machine learning models based on PyTorch and NumPy
metatensor
Self-describing sparse tensor data format for atomistic machine learning and beyond
sphericart-torch
TorchScript bindings to sphericart
sphericart-jax
JAX bindings to sphericart
sphericart
Fast calculation of spherical harmonics
chemfiles
Read and write computational chemistry files
wigners
Compute Wigner 3j and Clebsch-Gordan coefficients
skcosmo
A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory
