Changing electric susceptibility units from e/V/A to eps_0 (vacuum permittivity).

Author: Neutrino155

mace/cli/visualise_train.py

@@ -119,7 +119,7 @@
             ("stress", "Stress [eV / A^3]"),
             ("polarization", "Polarization [e / A^2]"),
             ("becs", "Born Effective Charges [e]"),
-            ("polarizability", "Polarizability [e / V / A]"),
+            ("polarizability", "Polarizability [ε0]"),
         ],
     ),
 }

mace/modules/extensions.py

@@ -361,6 +361,9 @@ def forward(
         # Cell volume
         volume = torch.linalg.det(cell.view(-1, 3, 3)).abs()
 
+        # Vacuum permittivity (units: e/V/A)
+        eps0 = 8.8541878128e-12 / 1.602176634e-19 / 1e10
+
         # Atomic energies
         node_e0 = self.atomic_energies_fn(data["node_attrs"])[
             num_atoms_arange, node_heads
@@ -498,7 +501,7 @@ def forward(
                 polarizability = get_polarizability(
                     polarization=polarization,
                     electric_field=electric_field,
-                ) / volume.view(-1, 1, 1)
+                ) / volume.view(-1, 1, 1) / eps0
             else:
                 polarizability = None
             polarization = polarization / volume.view(-1, 1)

mace/modules/loss.py

@@ -680,7 +680,7 @@ def forward(
             num_atoms,
             dim=0,
         ).view(-1, 3, 3)
-        configs_polarizability_weight = ref.polarizability_weight.view(-1, 3, 3) / 5.526349e-3  # divide by eps_0
+        configs_polarizability_weight = ref.polarizability_weight.view(-1, 3, 3)
         _, fractional_difference = fold_polarization(
             pred["polarization"], ref["polarization"], ref["cell"]
         )

mace/tools/tables_utils.py

@@ -116,7 +116,7 @@ def create_error_table(
             "RMSE Stress (Virials) / meV / A (A^3)",
             "RMSE Polarisation / m|e| / A^2",
             "RMSE BECs / |e|",
-            "RMSE Polarisability / |e| / V / A",
+            "RMSE Polarisability / ε0",
         ]
 
     for name in sorted(all_data_loaders, key=custom_key):

mace/tools/train.py

@@ -157,9 +157,9 @@ def valid_err_log(
         error_stress = eval_metrics["rmse_stress"] * 1e3
         error_polarization = eval_metrics["rmse_polarization"] * 1e3
         error_becs = eval_metrics["rmse_becs"]
-        error_polarizability = eval_metrics["rmse_polarizability"] * 1e3
+        error_polarizability = eval_metrics["rmse_polarizability"]
         logging.info(
-            f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_E_per_atom={error_e:8.8f} meV, RMSE_F={error_f:8.8f} meV / A, RMSE_stress={error_stress:8.8f} meV / A^3, RMSE_polarization={error_polarization:8.8f} m|e| / A^2, RMSE_becs={error_becs:8.8f} |e|, RMSE_polarizability={error_polarizability:8.8f} m|e| / V / A",
+            f"{inintial_phrase}: head: {valid_loader_name}, loss={valid_loss:8.8f}, RMSE_E_per_atom={error_e:8.8f} meV, RMSE_F={error_f:8.8f} meV / A, RMSE_stress={error_stress:8.8f} meV / A^3, RMSE_polarization={error_polarization:8.8f} m|e| / A^2, RMSE_becs={error_becs:8.8f} |e|, RMSE_polarizability={error_polarizability:8.8f} ε0",
         )