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ChemGraph
argonne-lcf
Agentic framework for computational chemistry and materials science workflows
157GitHub
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Results · “quantum-chemistry”
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Cdk
cdk
585GitHub
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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
Development
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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
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