57 tagged calphad, measured the same way as everything else here.
Browse within: Cheminformatics 57computational-chemistry 57
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers quantitative post-processing of atomistic molecular dynamics trajectories: loading and preprocessing trajectories from LAMMPS, GROMACS, or ASE; computing structural observables (RDF, coordination numbers, angular distributions, bond orientational order, common-neighbor analysis, centrosymmetry…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers selection, validation, and deployment of interatomic force fields for molecular dynamics: the physical basis and transferability limits of every major functional form (EAM, MEAM, Tersoff, Stillinger-Weber, Buckingham, COMB, ReaxFF, AMBER, CHARMM, OPLS, GROMOS, and ML potentials); parameter-file…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers reactive molecular dynamics (reactive MD) using LAMMPS with the ReaxFF and COMB force fields: force-field selection and parameter provenance, charge equilibration (QEq) setup and diagnostics, timestep and thermostat selection for reactive systems, thermal protocols for reaction sampling, reaction…