28 projects
featomic-torch
TorchScript bindings to featomic
metatomic-torch
Interface between atomistic machine learning models and simulation tools
vesin
Computing neighbor lists for atomistic system
vesin-torch
Computing neighbor lists for atomistic system, in TorchScript
metatrain
Training and evaluating machine learning models for atomistic systems.
upet
A universal interatomic potential for advanced materials modeling
flashmd
Accelerated molecular dynamics with large-time-step predictions
metatensor-torch
TorchScript bindings for metatensor
metatensor-learn
Building blocks for the atomistic machine learning models based on PyTorch and NumPy
metatensor-core
Python bindings for metatensor
sphericart
Fast calculation of spherical harmonics
sphericart-torch
TorchScript bindings to sphericart
sphericart-jax
JAX bindings to sphericart
metatomic-torchsim
TorchSim integration for metatomic models
metatomic-ase
ASE interface to use metatomic atomistic machine learning models
shiftml
Predictions of chemical shieldings using machine learning
ctypes-dlpack
Ctypes helpers for DLPack interop
wigners
Compute Wigner 3j and Clebsch-Gordan coefficients
torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
chemiscope
Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules
featomic
Computing representations for atomistic machine learning
metatensor-operations
Operations to manipulate metatensor data types
pet-mad
A universal interatomic potential for advanced materials modeling
metatomic
Atomistic machine learning models you can use everywhere for everything
patacrep
Songbook compilation chain
metatensor
Self-describing sparse tensor data format for atomistic machine learning and beyond
chemfiles
Read and write computational chemistry files
skcosmo
A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory
