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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.

Python 21 10 Updated Jan 20, 2025

Chemical molecule custom component for Streamlit apps

TypeScript 13 1 Updated Dec 12, 2024

GenAI Agent Framework, the Pydantic way

Python 12,971 1,314 Updated Oct 20, 2025

A pure Python Database Abstraction Layer

Python 524 145 Updated Oct 19, 2025

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

C++ 1,096 468 Updated Sep 7, 2025

Message Passing Neural Networks for Molecule Property Prediction

Python 2,131 690 Updated Oct 13, 2025

Experimental design and (multi-objective) bayesian optimization.

Jupyter Notebook 316 32 Updated Oct 13, 2025

The Fireworks Workflow Management Repo.

Python 402 192 Updated Oct 10, 2025

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

C 11 9 Updated May 22, 2019

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.

Python 5 3 Updated Sep 9, 2019

Hexagonal Coordinate System Library for Python

Python 94 17 Updated Feb 11, 2023

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

Python 22 7 Updated Aug 18, 2020
点击 这是indexloc提供的php浏览器服务,不要输入任何密码和下载