The Library
Data for Combining phonon accuracy with high transferability in Gaussian approximation potential models
Tools
George, Janine, Hautier, Geoffery, Bartók, Albert P., Csányi, Gábor and Deringer, Volker L. (2021) Data for Combining phonon accuracy with high transferability in Gaussian approximation potential models. [Dataset]
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
Official URL: http://doi.org/10.5281/zenodo.3924402
Abstract
Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that accurately predict vibrational properties in specific regions of configuration space while retaining flexibility and transferability to others. We use an adaptive regularization of the GAP fit that scales with the absolute force magnitude on any given atom, thereby exploring the Bayesian interpretation of GAP regularization as an "expected error" and its impact on the prediction of physical properties for a material of interest. The approach enables excellent predictions of phonon modes (to within 0.1 THz-0.2 THz) for structurally diverse silicon allotropes, and it can be coupled with existing fitting databases for high transferability across different regions of configuration space, which we demonstrate for liquid and amorphous silicon. These findings and workflows are expected to be useful for GAP-driven materials modeling more generally.
Item Type: | Dataset | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Alternative Title: | GAP model parameter files for "Combining phonon accuracy with high transferability in Gaussian approximation potential models" | ||||||||||||||||||
Subjects: | Q Science > QA Mathematics Q Science > QC Physics Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) |
||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||||||||
Type of Data: | Experimental data | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Gaussian processes, Phonons, Atomic structure, Vibrational spectra, Configuration space, Materials -- Mathematical models, Materials science -- Computer simulation | ||||||||||||||||||
Publisher: | University of Warwick, Department of Physics | ||||||||||||||||||
Official Date: | 8 March 2021 | ||||||||||||||||||
Dates: |
|
||||||||||||||||||
Status: | Not Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Media of Output (format): | .xml | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Copyright Holders: | University of Warwick | ||||||||||||||||||
Description: | Data record consists of a zip archive, organised according to figure, containing the raw data in xml format, as well as an accompanying readme file. |
||||||||||||||||||
RIOXX Funder/Project Grant: |
|
||||||||||||||||||
Related URLs: | |||||||||||||||||||
Contributors: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |