Python library for reading, writing, and converting computational chemistry file formats and generating input files.

AI-enhanced computational chemistry

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Set of quantum chemistry programs and libraries

QuAcK: a software for emerging quantum electronic structure methods

QUESTDB: A Database of Highly-Accurate Excitation Energies

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

VASP Syntax for the VIM editor

A tool to select a subset of most representative conformers from a large conformational ensemble.

Upstream coupled cluster code

The Merced Quantum Chemistry Package

Tools to render quantum mechanical datasets using blender

An implementation of Quantum Monte Carlo in Python

A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.

A streamlined quantum chemistry program for atoms and diatomics.

Configuration Interaction Program written in pure Rust.

A user-friendly quantum chemistry program for diatomics.

[ARCHIVE/2008] Hartree-Fock-Roothan method (F77)

Regrettably, I had to write myself a vasp file parser

Obtaining molecular partial charges using direct minimization

Deep learning platform that predicts material properties and designs novel materials for electronics, energy storage, and manufacturing applications.

🧪 Accelerate materials discovery with MaterialGen, a deep learning platform for predicting properties and designing novel materials for advanced applications.