fix: make json file for cgcnn example and fix cgcnn example

Author: CompRhys

README.md

@@ -48,7 +48,7 @@ python examples/wren-example.py --train --evaluate --data-path examples/inputs/e
 ```
 
 ```sh
-python examples/cgcnn-example.py --train --evaluate --data-path examples/inputs/examples.csv --targets E_f --tasks regression --losses L1 --robust --epoch 10
+python examples/cgcnn-example.py --train --evaluate --data-path examples/inputs/examples.json --targets E_f --tasks regression --losses L1 --robust --epoch 10
 ```
 
 Please note that for speed/demonstration purposes this example runs on only ~68 materials for 10 epochs - running all these examples should take < 30s. These examples do not have sufficient data or training to make accurate predictions, however, the same scripts have been used for all experiments conducted.

examples/inputs/examples.json

@@ -149,4 +149,12 @@ def get_formation_energy(comp: str, energy: float, el_refs: dict[str, float]) ->
 
 fields = ["material_id", "composition", "E_f", "wyckoff"]  # , "lattice", "sites"]
 
-df_wyk[fields].to_csv(final_dir + "/examples.csv", index=False)
+df_wyk[["material_id", "composition", "E_f", "wyckoff"]].to_csv(
+    final_dir + "/examples.csv", index=False
+)
+
+df_wyk["structure"] = df_wyk["final_structure"].map(lambda x: x.as_dict())
+
+df_wyk[["material_id", "composition", "E_f", "wyckoff", "structure"]].to_json(
+    final_dir + "/examples.json"
+)