Use kcal/mol for OpenFF-Tors

Author: ElliottKasoar

ml_peg/analysis/conformers/OpenFF_Tors/analyse_OpenFF_Tors.py

@@ -9,6 +9,7 @@
 
 from pathlib import Path
 
+from ase import units
 from ase.io import read, write
 import pytest
 
@@ -30,6 +31,8 @@
     METRICS_CONFIG_PATH
 )
 
+EV_TO_KCAL = units.mol / units.kcal
+
 
 def labels() -> list:
     """
@@ -52,8 +55,8 @@ def labels() -> list:
 @plot_parity(
     filename=OUT_PATH / "figure_openff_tors.json",
     title="Energies",
-    x_label="Predicted energy / eV",
-    y_label="Reference energy / eV",
+    x_label="Predicted energy / kcal/mol",
+    y_label="Reference energy / kcal/mol",
     hoverdata={
         "Labels": labels(),
     },
@@ -74,9 +77,9 @@ def conformer_energies() -> dict[str, list]:
         for label in labels():
             atoms = read(CALC_PATH / model_name / f"{label}.xyz")
 
-            results[model_name].append(atoms.info["model_rel_energy"])
+            results[model_name].append(atoms.info["model_rel_energy"] * EV_TO_KCAL)
             if not ref_stored:
-                results["ref"].append(atoms.info["ref_rel_energy"])
+                results["ref"].append(atoms.info["ref_rel_energy"] * EV_TO_KCAL)
 
             # Write structures for app
             structs_dir = OUT_PATH / model_name

ml_peg/analysis/conformers/OpenFF_Tors/metrics.yml

@@ -1,7 +1,7 @@
 metrics:
   MAE:
     good: 0.0
-    bad: 1.0
-    unit: eV
+    bad: 20.0
+    unit: kcal/mol
     tooltip: Mean Absolute Error for all systems
     level_of_theory: CCSD(T)