Stars
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.
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 Nerual Network Models for chemistry
zyth0s / psi4julia
Forked from psi4/psi4numpyCombining Psi4 and Julia for education and development.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Dyson equation solvers for electron propagator methods
better multiprocessing and multithreading in Python
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
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
Quantum Mechanical Bespoke Force Field Derivation Toolkit