Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

Chemical molecule custom component for Streamlit apps

GenAI Agent Framework, the Pydantic way

A pure Python Database Abstraction Layer

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Message Passing Neural Networks for Molecule Property Prediction

Experimental design and (multi-objective) bayesian optimization.

The Fireworks Workflow Management Repo.

This plugin enables VMD to display data stored in h5 files that are structured according to the H5MD specifications (http://nongnu.org/h5md/)

This is the repository for the latest versions of RetroFit - a python based open source program for the evaluation of CLs for retrofitting experiments of MOFs.

Hexagonal Coordinate System Library for Python

Submit functions and shell scripts to torque and slurm clusters or local machines using python.