dpdata-cli
jinzhezenggroup
A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP…
135GitHub
OPENAGENTSKILL / DIRECTORY
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Results · “computational-chemistry”
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Results: 7
openbabel
jinzhezenggroup
A versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extrac…
135GitHub
ChemGraph
argonne-lcf
Agentic framework for computational chemistry and materials science workflows
157GitHub
Biotite
biotite-dev
A comprehensive library for computational molecular biology
958GitHub
Cdk
cdk
585GitHub
Jupyter Book
jupyter-book
Create beautiful, publication-quality books and documents from computational content.
4.3KGitHub
datalad
K-Dense-AI
Retrieves, versions, and publishes scientific datasets with DataLad and git-annex, and captures computational provenance with datalad run, rerun, and containers-run. Use…
47.7KGitHub