Added additional training data

mala-project · Sep 29, 2021 · eff1534 · eff1534
1 parent cd5db68
commit eff1534
Show file tree

Hide file tree

Showing 10 changed files with 14,882 additions and 0 deletions.
diff --git a/Be2/training_data/Be_snapshot1.in.npy b/Be2/training_data/Be_snapshot1.in.npy
diff --git a/Be2/training_data/Be_snapshot1.out b/Be2/training_data/Be_snapshot1.out
diff --git a/Be2/training_data/Be_snapshot1.out.npy b/Be2/training_data/Be_snapshot1.out.npy
diff --git a/Be2/training_data/Be_snapshot2.in.npy b/Be2/training_data/Be_snapshot2.in.npy
diff --git a/Be2/training_data/Be_snapshot2.out b/Be2/training_data/Be_snapshot2.out
diff --git a/Be2/training_data/Be_snapshot2.out.npy b/Be2/training_data/Be_snapshot2.out.npy
diff --git a/Be2/training_data/Be_snapshot3.in.npy b/Be2/training_data/Be_snapshot3.in.npy
diff --git a/Be2/training_data/Be_snapshot3.out b/Be2/training_data/Be_snapshot3.out
diff --git a/Be2/training_data/Be_snapshot3.out.npy b/Be2/training_data/Be_snapshot3.out.npy
diff --git a/README.md b/README.md
@@ -24,6 +24,7 @@ Contains DFT calculation output from a [QuantumEspresso](https://www.quantum-esp
 |---------------------------------|-------------------------------------------------------------------------------------------------------------------------------|
 | `recreate_data/`                | Input scripts for QE                                                                                                          |
 | `cubes/`                | .cube files for the local density of states                                                                                                          |
+| `training_data/`                | Additional, reduced training data to train networks on Beryllium. Slighly larger then the reduced Al data, so debugging might be slower, but the LDOS are complete and can be integrated correctly.                                                                                                          |
 | `Be.pbe-n-rrkjus_psl.1.0.0.UPF` | Pseudopotential used for the QE calculation                                                                                   |
 | `Be.pw.scf.out`                 | Output file of QE. calculation                                                                                                 |
 | `Be_dens.npy`                   | Electronic density numpy array.                                                                                               |