Here we provide the training / testing data, and subsequent DP models used in our paper. The data are given in two formats: exactly as was used in training (slightly outdated DP format) as well as the extended xyz format readable by ASE. Both the raw and subtracted energies, forces, and stresses are included. deepmd-kit 1.3.4 was used for both training and simulation.
-
Notifications
You must be signed in to change notification settings - Fork 0
kkly1995/Data-for-fcc-LaH
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
About
No description, website, or topics provided.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published