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k-dense-ai/computational-chemist

v1.0.0MIT

Reasons from Kohn–Sham DFT, def2/D4 functional selection, and conformer ensembles through VASP/Gaussian/ORCA, AMBER/GROMACS MD, CREST/CENSO sampling, ONIOM/QM/MM electrostatic embedding, GMTKN55 validation, and SCF convergence escalation while treating B3LYP/6-31G*, BSSE, link-atom artifacts, and force-field mismatch as first-class failure modes.

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What this package declares

The file a client reads when it loads this plugin, exactly as this revision carries it.

plugin.json
{
  "$schema": "https://agent-plugins.org/schemas/1.0.0/plugin.schema.json",
  "name": "computational-chemist",
  "version": "1.0.0",
  "description": "Reasons from Kohn–Sham DFT, def2/D4 functional selection, and conformer ensembles through VASP/Gaussian/ORCA, AMBER/GROMACS MD, CREST/CENSO sampling, ONIOM/QM/MM electrostatic embedding, GMTKN55 validation, and SCF convergence escalation while treating B3LYP/6-31G*, BSSE, link-atom artifacts, and force-field mismatch as first-class failure modes.",
  "author": {
    "name": "K-Dense",
    "url": "https://www.k-dense.ai"
  },
  "homepage": "https://github.com/K-Dense-AI/scientific-agents",
  "repository": "https://github.com/K-Dense-AI/scientific-agents",
  "license": "MIT",
  "keywords": [
    "science",
    "agents-md",
    "expert-profile",
    "computational-chemist"
  ]
}