9 projects
metatensor-learn
Building blocks for the atomistic machine learning models based on PyTorch and NumPy
metatensor-operations
Operations to manipulate metatensor data types
metatensor-torch
TorchScript bindings for metatensor
metatensor-core
Python bindings for metatensor
torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
mdacli
A command line client for MDAnalysis Analysis classes.
metatrain
Atomistic models using metatensor
maicos
Analyse molecular dynamics simulations of interfacial and confined systems.
metatensor
Self-describing sparse tensor data format for atomistic machine learning and beyond
