Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
knc6 authored Jul 11, 2021
1 parent 0c482e5 commit 00bc951
Showing 1 changed file with 7 additions and 1 deletion.
8 changes: 7 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -38,6 +38,12 @@ Here is an example of training OptB88vdw bandgaps of 50 materials from JARVIS-DF

The dataset in split in 80:10:10 as training-validation-test set (controlled by `train_ratio, val_ratio, test_ratio`) . To change the split proportion and other parameters, change the `config_example.json` file. If, users want to train on certain sets and val/test on another dataset, set `n_train`, `n_val`, `n_test` manually in the `config_example.json` and also set `keep_data_order` as True there so that random shuffle is disabled.

A brief help guide can be obtained as:

```
python alignn/scripts/train_folder.py -h
```

Now, the model is trained.

```
Expand All @@ -57,5 +63,5 @@ An example is given below for training formation energy per atom, bandgap and to
python alignn/scripts/train_folder.py --root_dir "alignn/examples/sample_data_multi_prop" --config "alignn/examples/sample_data/config_example.json"
```

Users can try training using multiple example scripts to run multiple dataset (such as JARVIS-DFT, Materials project, QM9_JCTC etc.). Look into the 'alignn/scripts' folder.
Users can try training using multiple example scripts to run multiple dataset (such as JARVIS-DFT, Materials project, QM9_JCTC etc.). Look into the 'alignn/scripts' folder. This is done primarily to make the trainings more automated rather than making folder/ csv files etc.
These scripts automatically download datasets from `jarvis.db.fighshare` module in `jarvis-tools` package and train several models. Make sure you specify your specific queuing system details in the scripts.

0 comments on commit 00bc951

Please sign in to comment.