19 projects
upet
A universal interatomic potential for advanced materials modeling
metatrain
Training and evaluating machine learning models for atomistic systems.
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
metatomic-torch
Interface between atomistic machine learning models and simulation tools
metatensor-torch
TorchScript bindings for metatensor
metatensor-core
Python bindings for metatensor
sphericart
Fast calculation of spherical harmonics
sphericart-torch
TorchScript bindings to sphericart
sphericart-jax
JAX bindings to sphericart
flashmd
Accelerated molecular dynamics with large-time-step predictions
atomistic-cookbook-utils
Shared utilities for recipes in the Atomistic Cookbook.
metatomic-ase
ASE interface to use metatomic atomistic machine learning models
metatomic-torchsim
TorchSim integration for metatomic models
metatensor-learn
Building blocks for the atomistic machine learning models based on PyTorch and NumPy
metatensor-operations
Operations to manipulate metatensor data types
shiftml
Predictions of chemical shieldings using machine learning
metatomic
Atomistic machine learning models you can use everywhere for everything
metatensor
Self-describing sparse tensor data format for atomistic machine learning and beyond
