ParAMS: Train your own ML, DFTB, ReaxFF

Here are basic examples for training ReaxFF, DFTB, and ML potentials with ParAMS.

Getting Started with ParAMS

• Run a ParAMSJob for Lennard-Jones
• Import ParAMS Training Data with ResultsImporter

ML Potentials

• Train an M3GNet Potential with ParAMS
• ML Training with PES Scans and Geometry Optimizations

DFTB, GFN1-xTB

• ParAMS for DFTB: Silicon Band Structure

ParAMS Technical Examples

• Set Up ParAMSJob Settings
• Convert Between ParAMS and ASE Formats

See also

Benchmarks