AI Agent Skills

Validate any Lattice SKILL.md against all tier conventions — atoms, molecules, and refiners. Catches structural errors, broken cross-references, and convention violation…

Set up and run molecular dynamics simulations of molecules in explicit solvent boxes using Packmol for box construction and MLIPs for dynamics.

Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.

A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and exec…