Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

ORCA Python Interface

This repository contains wrapper scripts compatible with the otool_external interface in ORCA.

python implementation of the parquet columnar file format.

python implementation of the parquet columnar file format.

Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

Computational tools for simulation of high-entropy alloy surfaces

A wrapper to run xtb inside Gaussian.

FAIR Chemistry's library of machine learning methods for chemistry