santiago.miret
commited on
Commit
·
8b54460
1
Parent(s):
75516c0
update README
Browse files
README.md
CHANGED
@@ -35,7 +35,7 @@ are shown in the left figure, and the substituent elements are shown in the righ
|
|
35 |
comparing the chemical space covered by the MPtrj and Perovs-Dopants datasets. Reproduced from "Evaluating Machine Learning Potentials on Bulk Structures with Neutral Substitutional Defects." [4] </figcaption>
|
36 |
</figure>
|
37 |
|
38 |
-
**Example:** For inspecting the data, you can use common computational chemistry like ASE.
|
39 |
|
40 |
```
|
41 |
from ase.io import read
|
|
|
35 |
comparing the chemical space covered by the MPtrj and Perovs-Dopants datasets. Reproduced from "Evaluating Machine Learning Potentials on Bulk Structures with Neutral Substitutional Defects." [4] </figcaption>
|
36 |
</figure>
|
37 |
|
38 |
+
**Example:** For inspecting the data, you can use common computational chemistry like ASE. Using `ase==3.2.5.0`, for example:
|
39 |
|
40 |
```
|
41 |
from ase.io import read
|