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allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

blase

Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.

blender_notebook

A simple command line tool to wrap blender 2.8+ as a jupyter kernel.

bspline-fortran

Multidimensional B-Spline Interpolation of Data on a Regular Grid

chemiscope

An interactive structure/property explorer for materials and molecules

generate_structures

i-pi

i-PI: a universal force engine

ipi_socket

mace

MACE implementation in PyTorch

matscipy

Materials science with Python at the atomic-scale

ml_tools

set of tools and utilities for machine learning of materials

mlip_workshop2021

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

nmr_app

nmr_predictor_app

plumed2

Development version of plumed 2

pytorch_geometric

Graph Neural Network Library for PyTorch

rascal_benchmarks

rascaline

Computing representations for atomistic machine learning

run_qe

set of python routines to launch QE with the spacegroup specifications

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sphericart

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

sphinx_rtd_theme

Sphinx theme for readthedocs.org

tensoap

Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)

test_pybind11

torch_nl

torchmd-net

Neural network potentials based on graph neural networks and equivariant transformers

xtb

Semiempirical Extended Tight-Binding Program Package