Compute neighbor lists for atomistic systems

PyTorch Extension Library of Optimized Autograd Sparse Matrix Operations

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Massively parallel vibrational mode calculator.

Public development project of the LAMMPS MD software package

Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.

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

Some useful tools for working with LAMMPS.

Simple, parallel, object-oriented Fortran neural network

A 21st century LaTeX wrapper

Gin provides a lightweight configuration framework for Python

A black hole for Internet advertisements

[TMLR 2023] Training and simulating MD with ML force fields

scalable molecular simulation

Advanced evolutionary computation library built directly on top of PyTorch, created at NNAISENSE.

torch::deploy (multipy for non-torch uses) is a system that lets you get around the GIL problem by running multiple Python interpreters in a single C++ process.

An interactive NVIDIA-GPU process viewer and beyond, the one-stop solution for GPU process management.

Package for extracting and mapping the results of every single tensor operation in a PyTorch model in one line of code.

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)

Run your GitHub Actions locally 🚀

A game theoretic approach to explain the output of any machine learning model.

Awesome papers related to generative molecular modeling and design.

python library for neighborlist implemented in rust

GEOM: Energy-annotated molecular conformations

jax library for E3 Equivariant Neural Networks

Explainer for black box models that predict molecule properties

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support