ParAMS Parametrization

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

Getting Started: Lennard-Jones Potential for Argon
/scm-uploads/doc.trunk/Tutorials/_images/LJ_Ar_snapshot_and_correlation_plot.png

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

Import training data (GUI)
/scm-uploads/doc.trunk/Tutorials/_images/GUI_import_trajectory.png

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

ReaxFF: Gas phase H₂O
/scm-uploads/doc.trunk/Tutorials/_images/toc_simple_reaxff.png

Keywords: ReaxFF, bond scan, CMA-ES

M3GNet ML Potential
/scm-uploads/doc.trunk/Tutorials/_images/graphs_validation.png

Keywords: M3Gnet, ML Potential

Simple (MD) Active Learning
/scm-uploads/doc.trunk/Tutorials/_images/toc.png

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

ReaxFF: Adsorption on ZnS(110)
/scm-uploads/doc.trunk/Tutorials/_images/ZnS_tutorial_toc.png

Keywords: ReaxFF, choose initial parameters, advanced example

ReaxFF: Convert old training sets to ParAMS format
/scm-uploads/doc.trunk/Tutorials/_images/RxFF_old_format.png

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

ReaxFF: Training set for cobalt
/scm-uploads/doc.trunk/Tutorials/_images/Co-vacancies-training.png

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

GFN1-xTB: Lithium fluoride
/scm-uploads/doc.trunk/Tutorials/_images/GFN_prediction_stress.png

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

GFN1-xTB: Silicon bandstructure
/scm-uploads/doc.trunk/Tutorials/_images/GFN_bandstructure.png

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

Training and validation sets
/scm-uploads/doc.trunk/Tutorials/_images/val_running_loss.png

Keywords: Training set, validation set (test set)

Running parallel optimizers
/scm-uploads/doc.trunk/Tutorials/_images/LJ_Ar_multiopt_2.png

Keywords: Optimizer stoppers, optimizer spawning control, multiple optimizers

Restarting (continuing) an optimization
/scm-uploads/doc.trunk/Tutorials/_images/LJ_Ar_restart_losses.png

Keywords: CMA-ES, checkpoint file

Calculate reference values with ParAMS
/scm-uploads/doc.trunk/Tutorials/_images/LJ_Ar_no_reference_data_toc.png

Keywords: Reference engine

SCC-DFTB repulsive potential for ZnO
/scm-uploads/doc.trunk/Tutorials/_images/DFTB_ZnO_polymorphs.png

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