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 <https://doi.org/10.1137/15M1054183>`_
(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.