TY - DATA T1 - LaMnO3, SrRuO3 database for force field training underlying the publication: Phase transitions of LaMnO3 and SrRuO3 from DFT+U based machine learning force fields simulations PY - 2023/12/06 AU - Thies Jansen AU - Menno Bokdam UR - DO - 10.4121/428049a0-cb40-43d4-bf58-4276ede13402.v3 KW - density functional theory KW - DFT KW - machine learning force fields KW - LaMnO3 KW - SrRuO3 KW - Hubbard U KW - phase transition KW - magnetism N2 - <p>This data set contains the collection of ab initio data (ML_ABN) from calculations done on LaMnO3 and SrRuO3. From the paper: Jansen T., Brocks G., Bokdam M. Phys. Rev. B 2023</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:</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 data set is .zip file including the ML_ABN, INCAR, POSCAR, KPOINTS and ML_REG files for the following configurations:</p><p>- LaMnO3 in the AFM configuration for U = 0,1,2 and 3.5 eV, </p><p>- LaMnO3 with U = 3.5 eV for an intial FM and non-spin polzarized configuration. </p><p>- SrRuO3 in FM configuration with U,J = 2, 0.6 eV and U = J = 0 eV</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&data=05%7C01%7Ct.jansen%40utwente.nl%7Cfa0be4caa1514475b1af08dbc4f5295f%7C723246a1c3f543c5acdc43adb404ac4d%7C0%7C0%7C638320331183082875%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=%2FYoAjH%2BV9ItYXv9ib%2FfUZ4LokgUbaL1%2FBO7DvSpgqBo%3D&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> ER -