- Accuracy test on training set : CO
- Convergence Tests : CO
- think about test sets : CO & HC
- Lattice relaxation: HC
- comparison of gap and locality for relaxed / unrelaxed
- create training set for relaxed
- force-based training data: HC (no rush)
- virial-based training data: CO & HC (no rush)
- first need TB virials
- implement training of d3Es
- Implement Energy-mixing + ghost-force test
- Implement a point defect test problem
-
Notifications
You must be signed in to change notification settings - Fork 1
Second attempt at a decent QMMM code
License
cortner/QMMM2.jl
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
About
Second attempt at a decent QMMM code
Resources
License
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published