core.common.relaxation.ml_relaxation

core.common.relaxation.ml_relaxation#

Copyright (c) Meta, Inc. and its affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Functions#

ml_relax(batch, model, steps, fmax, relax_opt, ...[, ...])

Runs ML-based relaxations.

Module Contents#

core.common.relaxation.ml_relaxation.ml_relax(batch, model, steps: int, fmax: float, relax_opt, save_full_traj, device: str = 'cuda:0', transform=None, early_stop_batch: bool = False)#

Runs ML-based relaxations. :param batch: object :param model: object :param steps: int

Max number of steps in the structure relaxation.

Parameters:

  • fmax – float Structure relaxation terminates when the max force of the system is no bigger than fmax.

  • relax_opt – str Optimizer and corresponding parameters to be used for structure relaxations.

  • save_full_traj – bool Whether to save out the full ASE trajectory. If False, only save out initial and final frames.