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SkillsMP ha recopilado 89 skills de Hello-QM/catgo-LRG. Abre una skill para revisar su origen y sus detalles.
Hello-QM/catgo-LRGMostrando 9 de 89 skills recopiladas.
Route molecular modeling tool requests. Covers RDKit (conformers, representations, fingerprints) and AmberTools antechamber (force field parameterization).
Idioma del texto original: inglés
ORCA frequency calculation. Computes vibrational frequencies, IR intensities, zero-point energy, and thermochemistry at specified temperature/pressure.
Idioma del texto original: inglés
ORCA NEB-TS transition state search. Requires reactant and product structures. Handles NEB parameters, image count, and CI-NEB settings.
Idioma del texto original: inglés
ORCA geometry optimization. Handles method/basis selection, dispersion corrections, solvent models, and convergence settings.
Idioma del texto original: inglés
Routes ORCA calculation requests to opt, neb_ts, or freq sub-skills. Enforces ORCA-specific policies for method, basis set, charge, and multiplicity.
Idioma del texto original: inglés
One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit —…
Idioma del texto original: inglés
One-shot recipes for adding, removing, or repositioning molecular fragments (adsorbates, water layers, ion clusters) on the active CatGo viewer structure. Use whenever the user asks to "place CO on the surface", "put H2O on top site", "add an adsorbate",…
Idioma del texto original: inglés
Use when the user asks to build, modify, or prepare atomic structures: slabs, adsorbates, supercells, doping, defects, or fetching from databases.
Idioma del texto original: inglés
Route VASP calculation requests to the correct task type. Enforces VASP-specific policies for POTCAR, ENCUT, k-points, and slab handling.
Idioma del texto original: inglés