FAIR Chemistry's library of machine learning methods for chemistry

Parallel computing with task scheduling

A simple, robust and flexible just-in-time job management framework in Python.

MongoDB aggregation machine

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

Be a master builder of databases of material properties. Avoid the Kragle.

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

atomate2 is a library of computational materials science workflows

Pythonic tool for running machine-learning/high performance/quantum-computing workflows in heterogenous environments.

Typer, build great CLIs. Easy to code. Based on Python type hints.

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Light-weight tight-binding framework

pytorch implementation of dftd2 & dftd3

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Graph deep learning library for materials

Phonon code

Defect structure-searching employing chemically-guided bond distortions

A Python software package for saddle point optimization and minimization of atomic systems.

jobflow is a library for writing computational workflows.

Prefect is a workflow orchestration tool empowering developers to build, observe, and react to data pipelines

A Newtonian message passing network for deep learning of interatomic potentials and forces

Parsers and algorithms for computational chemistry logfiles

Zeolite Simulation Environment

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

Parsl - a Python parallel scripting library