Felix Musil's repositories
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
i-pi
i-PI: a universal force engine
mace
MACE implementation in PyTorch
matscipy
Materials science with Python at the atomic-scale
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
plumed2
Development version of plumed 2
pytorch_geometric
Graph Neural Network Library for PyTorch
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)
torchmd-net
Neural network potentials based on graph neural networks and equivariant transformers
xtb
Semiempirical Extended Tight-Binding Program Package