Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials
| Main Author: | Mortazavi, Bohayra |
|---|---|
| Other Authors: | Novikov, Ivan , Shapeev, Alexander |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2020
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/7ppcf7cs27 |
Daftar Isi:
- In this manual we provide a guide on the practical implementation and reproduction of the results presented in our publication entitled: "Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials". We specifically discuss the repository https://gitlab.com/ivannovikov/mlip_phonopy with the MLIP_PHONOPY code—a C++ interface between the MLIP code and the PHONOPY software—which allows one to calculate phonon spectra, group velocities, thermal properties, etc., of a two-dimensional material. Along with the repository description, this manual contains an instruction on quick installation of the stable branch of the MLIP code, a description of VASP input files for ab initio molecular dynamics (AIMD) calculations (namely, the folders Structures and VASP-inputs) and training set preparation, an instruction on passive training of MomentTensor Potentials (MTPs) using the MLIP code. Finaly, we describe the folders Untrained-MTPs and Exampleswith the additional files available here: http://dx.doi.org/10.17632/7ppcf7cs27.1.