18 projects
metatensor-torch
TorchScript bindings for metatensor
metatensor-core
Python bindings for metatensor
metatrain
Training and evaluating machine learning models for atomistic systems.
torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
fairmd-lipids
FAIRMD Lipids project (formerly NMRlipids) contains the core functionality for managing and accessing the Database.
featomic-torch
TorchScript bindings to featomic
featomic
Computing representations for atomistic machine learning
mdacli
A command line client for MDAnalysis Analysis classes.
solvate
Solvate confined geometries for MD simulations
spectrumkit
Compute spectra from MD simulation data
metatensor-learn
Building blocks for the atomistic machine learning models based on PyTorch and NumPy
metatensor-operations
Operations to manipulate metatensor data types
scatterkit
SAXS analysis of molecular dynamics simulations.
fairmd
FAIRMD meta-package: Installs all FAIRMD packages for molecular dynamics analysis
maicos
Analyse molecular dynamics simulations of interfacial and confined systems.
skmatter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities.
pet-neighbors-convert
PET model extension for processing neighbor lists
metatensor
Self-describing sparse tensor data format for atomistic machine learning and beyond
