Python Examples

These examples show how to run Simple Active Learning with Python.

Getting Started

• Single molecule: setup and run
• Single molecule: access results
• Single molecule: Compare to M3GNet-UP-2022
• Single molecule: Production simulation with retrained ML potential
• Continue active learning with a new system or new simulation settings

Case studies

• Liquid water: diffusion coefficient, radial distribution function, density
• Conformers: Active learning with CREST metadynamics and custom addition of data points
• Li-vacancy diffusion in a solid electrolyte
• Active Learning with uncertainties predicted from committee models

Ru/H case study

• Ru/H introduction
• Ru/H Part 1: Initial reference data from lattice optimization, volume scan, bond scan
• Ru/H Part 2: Initial reference data from cartesian coordinate scans and bond scans
• Ru/H Part 3: Initial reference data MD simulation + single-point replays
• Ru/H Part 4: Initial training
• Ru/H Part 5: Active learning for molecule gun MD

See also

• Getting Started with PLAMS

• PLAMS Examples

• ParAMS Python tutorial

• Simple Active Learning Python API

• Simple Active Learning tutorial using the Graphical User Interface