M-R-Schaefer's Stars
minio/minio
The Object Store for AI Data Infrastructure
federico-busato/Modern-CPP-Programming
Modern C++ Programming Course (C++03/11/14/17/20/23/26)
academicpages/academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
google/flax
Flax is a neural network library for JAX that is designed for flexibility.
cuda-mode/lectures
Material for cuda-mode lectures
deepcharles/ruptures
ruptures: change point detection in Python
ftilmann/latexdiff
Compares two latex files and marks up significant differences between them. Releases on www.ctan.org and mirrors
aiqm/torchani
Accurate Neural Network Potential on PyTorch
brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
torchmd/torchmd-net
Training neural network potentials
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
bellockk/alphashape
Toolbox for constructing alpha shapes.
m3g/packmol
Packmol - Initial configurations for molecular dynamics simulations
i-pi/i-pi
i-PI: a universal force engine
google/grain
libAtoms/matscipy
Materials science with Python at the atomic-scale
google-research/e3x
E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.
Acylation/obsidian-chem
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
zlin7/CGNet
thorben-frank/mlff
Build neural networks for machine learning force fields with JAX
robinzyb/cp2kdata
cp2k postprocessing tools
arthurkosmala/EwaldMP
Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
zadorlab/pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
Luthaf/vesin
Compute neighbor lists for atomistic systems
atomicarchitects/phonax
afarahva/gleqpy
A python library for extracting memory kernels and adding colored noise to MD simulations
IPSProjects/BMIM-BF4
bananenpampe/DPOSE
Contains supplementary code and data for the "Uncertainty quantification by direct propagation of shallow ensembles" - paper
frostedoyster/llpr
A simple and cheap uncertainty method for regression
zincware/ipsuite-core