silico-quantum
@silico-quantum
Public Skills
MOMAP Skill (v2 — 2024A Verified)
by silico-quantum
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gaussian
by silico-quantum
Gaussian 16 quantum chemistry software. Electronic structure calculations, geometry optimization, frequency analysis, TDDFT excited states, and more. Based on official Gaussian.com documentation.
pyscf
by silico-quantum
PySCF (Python-based Simulations of Chemistry Framework) — modular pure-Python quantum chemistry library. Supports HF, DFT, MP2, CCSD, CCSD(T), CASSCF, TDDFT, geometry optimization, PES scanning, and spectroscopy. Based on pyscf.org documentation.
rdkit-chemistry
by silico-quantum
RDKit molecular analysis and visualization. Use for molecular conformer generation, force field optimization, charge calculation, molecular descriptors, and non-covalent interaction analysis.
xtb-cluster-md
by silico-quantum
Run xTB (GFN-FF / GFN2-xTB) molecular dynamics for organic molecular clusters (e.g., anthracene/benzene), starting from random packed geometries; then generate animated GIFs (full trajectory, COM view, local clustered subset, bond-emphasized). Use when asked to simulate many-molecule stacking/aggregation dynamics, low-temperature “freezing/condensation” behavior, or to visualize xTB MD trajectories as animations.
xyzrender
by silico-quantum
Publication-quality molecular graphics. Render molecular structures as SVG, PNG, PDF, and animated GIF from XYZ, mol/SDF, MOL2, PDB, SMILES, CIF, cube files, or quantum chemistry output.
molecular-sampler
by silico-quantum
Sample monomers and multi-molecule complexes from Gaussian ONIOM or XYZ files. Extract all monomers, then sample dimers/trimers/tetramers/pentamers using distance-sorted nearest neighbors.
multiwfn
by silico-quantum
Multiwfn 波函数分析工具。支持轨道分析、光谱绘制、拓扑分析等。
molecular-orbital-analysis
by silico-quantum
Complete workflow for molecular orbital analysis using PySCF, Multiwfn, and PyMOL