Fig. 2: Overview of the DPmoire package workflow.
From: DPmoire: a tool for constructing accurate machine learning force fields in moiré systems
Initially, the preprocess module utilizes the provided structural files for each layer along with an input template to generate the necessary input files for subsequent VASP DFT calculations. The dft module then orchestrates these calculations using the Slurm management system. Upon completion, the data module collects the results and compiles them into datasets. Subsequently, the train module begins training a machine learning force field using these datasets, adhering to the parameters specified in the MLFF configuration template file. Once trained, the MLFF can be integrated with software packages such as LAMMPS63 or ASE62 to facilitate structural relaxation.
