Gold-Standard Chemical Database 138 (GSCDB138)

Open Orbital Optimizer

Mindless molecule generator in a Python package.

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

A general spin-orbital coupled-cluster package written in Python.

Coupled-cluster package written in Python.

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

A tiny scalar-valued autograd engine and a neural net library on top of it with PyTorch-like API

A collection of Neural Network Models for chemistry

Combining Psi4 and Julia for education and development.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Dyson equation solvers for Green's function methods

better multiprocessing and multithreading in Python

n2v: Density-to-potential Inversion Suite

A python-solver for Tanabe-Sugano and energy-correlation diagrams

Basis set optimization library for quantum chemistry

Geometry optimization code that includes the TRIC coordinate system

An application for configuring and running simulations with OpenMM

This is a simple script to plot energy profile diagrams using Python and matplotlib.

CREST - A program for the automated exploration of low-energy molecular chemical space.

Zero overhead game development library for the Julia programming language

an automatic plot digitizer for spectroscopy images (i.e. XANES and Raman)

Julia Wrapper for C++ with Focus on Safety, Elegance, and Ease of Use

Create Julia interfaces to C++ libraries

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

Quantum Mechanical Bespoke Force Field Derivation Toolkit