gpwolfe
commented
11 months ago staged for ingest after next database update
Closed jvita closed 9 months ago
gpwolfe
commented
11 months ago staged for ingest after next database update
gpwolfe
commented
9 months ago new database now live
Name
Josh Vita
Email
vita1@llnl.gov
Dataset name
discrepencies_and_error_metrics_npj2023
Authors
Yunsheng Liu, Xingfeng He, Yifei Mo
Links
Dataset description
This repository includes the original mlearn_Si_train dataset, modified with the purpose of developing models with better diffusivity scores by replacing ~54% of the data with structures containing migrating interstitials. The enhanced validation set contains 50 total structures, consisting of 20 structures randomly selected from the 120 replaced structures of the original training dataset, 11 snapshots with vacancy RE from AIMD simulations, and 19 snapshots with interstitial RE from AIMD simulations. We also construct interstitial-RE and vacancy-RE testing sets, each consisting of 100 snapshots of atomic configurations with a single migrating vacancy or interstitial, respectively, from AIMD simulations at 1230 K.
File details
JSON files, with format documented in git repo
Method
DFT
Method (other)
No response
Software
VASP
Software (other)
No response
Software version(s)
5.4.4
Additional details
PBE-GGA
Property types
Atomic forces, Potential energy
Other/additional property
No response
Property details
No response
Elements
Si
Number of Configurations
No response
Naming convention
No response
Configuration sets
No response
Configuration labels
No response
Distribution license
No response
Permissions