18个项目
vesin-torch
Computing neighbor lists for atomistic system, in TorchScript
vesin
Computing neighbor lists for atomistic system
sphericart-torch
TorchScript bindings to sphericart
sphericart-jax
JAX bindings to sphericart
sphericart
Fast calculation of spherical harmonics
metatensor-torch
TorchScript bindings for metatensor
chemiscope
Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules
metatensor-learn
Building blocks for the atomistic machine learning models based on PyTorch and NumPy
metatensor-operations
Operations to manipulate metatensor data types
metatensor-core
Python bindings for metatensor
shiftml
Predictions of chemical shieldings using machine learning
torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
patacrep
Songbook compilation chain
metatrain
Atomistic models using metatensor
metatensor
Self-describing sparse tensor data format for atomistic machine learning and beyond
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