ParAMS Parametrization
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ParAMS MLPotential DFTB ReaxFF

Parametrization tutorials using the ParAMS module. The ParAMS
tutorials are located inside the ParAMS documentation.

Getting Started: Lennard-Jones Potential for Argon[image]

**Keywords:** ParAMS GUI, job collection, training set, Nelder-Mead

Import training data (GUI)[image]

**Keywords:** Charges, forces, bond scan, angle scan, volume scan,
reaction energies, trajectory snapshots

ReaxFF: Gas phase H₂O[image]

**Keywords:** ReaxFF, bond scan, CMA-ES

M3GNet ML Potential[image]

**Keywords:** M3Gnet, ML Potential

Simple (MD) Active Learning[image]

**Keywords:** M3Gnet, ML Potential, active learning, molecular
dynamics

ReaxFF: Adsorption on ZnS(110)[image]

**Keywords:** ReaxFF, choose initial parameters, advanced example

ReaxFF: Convert old training sets to ParAMS format[image]

**Keywords:** ReaxFF, convert geo, trainset.in, ffield, and control

ReaxFF: Training set for cobalt[image]

**Keywords:** ReaxFF, detailed description of a training set,
vacancies, adsorption energies, equation of state

GFN1-xTB: Lithium fluoride[image]

**Keywords:** Volume scan, repulsive potential, job-dependent engine
settings (k-space), ParAMS engine

GFN1-xTB: Silicon Band Structure[image]

**Keywords:** Bandstructure, GFN1-xTB, Volume scan, repulsive
potential, ParAMS engine

Training and validation sets[image]

**Keywords:** Training set, validation set (test set)

Running parallel optimizers[image]

**Keywords:** Optimizer stoppers, optimizer spawning control, multiple
optimizers

Restarting (continuing) an optimization[image]

**Keywords:** CMA-ES, checkpoint file

Calculate reference values with ParAMS[image]

**Keywords:** Reference engine

SCC-DFTB repulsive potential for ZnO[image]

**Keywords:** SCC-DFTB repulsive potential, tapered double-
exponential, Slater-Koster file (.skf)
