cff-version: 1.2.0
abstract: "<p>CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3</p><p><br></p><p>These structures have been selected with the on-the-fly Machine-Learning Force Fields method as implemented in VASP 6.3 and higher:</p><p>Jinnouchi R., Lahnsteiner J., Karsai F., Kresse G., Bokdam M., "Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with Bayesian inference", Phys. Rev. Lett. 122, 225701, (2019)</p><p><br></p><p>The structures have been automatically selected during a heating run from 50 to 500 K and the corresponding coordinates, energies, forces and stresses are stored in the ML_AB file. The ML force field generated by regression as implemented in VASP is stored in ML_FF. This file is readable for VASP 6.3 and higher.</p><p><br></p><p>The ML_AB file can be used to generate new force fields with the method of the users preference. The open-source <a href="https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdynamicsolids%2FFPdataViewer&amp;data=05%7C01%7Ct.jansen%40utwente.nl%7Cfa0be4caa1514475b1af08dbc4f5295f%7C723246a1c3f543c5acdc43adb404ac4d%7C0%7C0%7C638320331183082875%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=%2FYoAjH%2BV9ItYXv9ib%2FfUZ4LokgUbaL1%2FBO7DvSpgqBo%3D&amp;reserved=0" target="_blank" style="color: blue;">FPdataViewer </a>software can be used to read-in the ML_AB file. It also contains a connection to the Atomic Simulation Environment with which descriptors can be generated.</p><p><br></p><p>The data set is includes the ML_AB, ML_FF files for the following configurations:</p><ul><li>CsPbBr3 with light Cs masses (m=m_Cs/10)</li><li>CsPbBr3 with normal Cs masses (m=m_Cs)</li><li>CsPbBr3 with heavy Cs masses (m=m_Cs*10)</li></ul><p>Eventhough the DFT energy does not depend on the atomic mass, the structural phase space sampled during on-the-fly training can be different.</p><p><br></p><p><strong>FPdataviewer factsheets</strong></p><p>A high level overview of the ML_AB databases has been generated using the open-source <a href="https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdynamicsolids%2FFPdataViewer&amp;data=05%7C01%7Ct.jansen%40utwente.nl%7Cfa0be4caa1514475b1af08dbc4f5295f%7C723246a1c3f543c5acdc43adb404ac4d%7C0%7C0%7C638320331183082875%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&amp;sdata=%2FYoAjH%2BV9ItYXv9ib%2FfUZ4LokgUbaL1%2FBO7DvSpgqBo%3D&amp;reserved=0" target="_blank" style="color: blue;">FPdataViewer </a>software. Each pdf file contains statistics related to the structures, energies and forces stored in the databases. The factsheet can be used to get a quick overview of the data stored in the database.</p><p><br></p><p><br></p><p><br></p>"
authors:
  - family-names: Bokdam
    given-names: Menno
  - family-names: Lahnsteiner
    given-names: Jonathan
  - family-names: Rang
    given-names: Max
title: "CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/02c647b6-c6cb-4e45-b7d5-287853152c47.v1
license: CC BY 4.0
date-released: 2023-12-15