Starred repositories
Quantum chemistry and solid state physics software package
PDF Parser for AI-ready data. Automate PDF accessibility. Open-source.
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Efficient parallel quantum chemistry DMRG in MPO formalism
A high-performance toolkit for quantum and classical chemistry calculations.
An extremely fast Python type checker and language server, written in Rust.
ORB forcefield models from Orbital Materials
WebGL accelerated JavaScript molecular graphics library
A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.
isayevlab / LoQI
Forked from NVIDIA-Digital-Bio/megalodonLoQI: Low Energy QM Informed Conformer Generation
Torch implementation of https://github.com/grimme-lab/g-xtb/
Code for automated fitting of machine learned interatomic potentials.
Data validation using Python type hints
Message Passing Neural Networks for Molecule Property Prediction
CheMeleon Descriptor-based Foundation Model
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
This repository contains the London Dispersion Density (LDD) Suite, which is used to compute the atomic contributions to London dispersion energy.
FAIR Chemistry's library of machine learning methods for chemistry
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…