The ab initio amorphous structure database: Empowering machine learning to decode diffusivity

Hui Zheng,¹ Eric Sivonxay,^{2, 3} Rasmus Christensen ^{1, 4}, Max Gallant,^1,2
Ziyao Luo,¹ Matthew McDermott,^{1, 2} Patrick Huck,¹
Morten M. Smedskjaer⁴, Kristin A. Persson¹*

¹ Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
² Materials Science and Engineering, University of California, Berkeley, Berkeley, CA, USA
³ Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
⁴ Department of Chemistry and Bioscience, Aalborg University, Aalborg, Denmark

* E-mail: kapersson@lbl.gov

Supplementary Data Codes

This repository includes the data and analysis code used in the paper listed above.

The structures from AIMD and the diffusivity data of the 5000K database (~4.3GB) and multi-temperature database (~1GB) can be downloaded from figshare link and MPContribs link.

The trajectories of all the AIMD runs can be downloaded from MPContribs link