BlackDynamite Studies

The following BD studies have so far been implemented in AutoPot:

select

Selects configurations with high MLIP uncertainties from a training candidate set.

md_select

Selects configurations with high MLIP uncertainties encountered during a molecular dynamics (MD) simulation.

sp_calc

Computes energies, forces, and stresses of an atomistic configuration using a reference model, usually a quantum-mechanical one.

train

Trains a MLIP.

All MLIP-related tasks are implemented using the MLIP-2 package. MLIP-2 features Moment Tensor Potentials (MTPs) and uncertainty quantification with the D-optimality criterion.

Single-point calculations, sp_calc, can presently be done for testing using EAM potentials through the eam task, or for production using VASP through the vasp task.