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Only plot head-specific test set in results for multihead models #1445

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Merged
ilyes319 merged 3 commits into from
Jun 4, 2026
Merged

Only plot head-specific test set in results for multihead models #1445

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4d2da09
Merge pull request #1468 from ACEsuit/develop
ilyes319 May 10, 2026
c241459
add head name to test parity plots
joehart2001 Apr 21, 2026
9d8ef53
remove redundant scatter labels and label test head
joehart2001 Apr 21, 2026
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2 changes: 1 addition & 1 deletion mace/cli/run_train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -993,7 +993,7 @@ def run(args) -> None:
for head_config in head_configs:
if all(check_path_ase_read(f) for f in head_config.train_file):
for name, subset in head_config.collections.tests:
test_sets[name] = [
test_sets[head_config.head_name + "_" + name] = [
data.AtomicData.from_config(
config, z_table=z_table, cutoff=args.r_max, heads=heads
)
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11 changes: 4 additions & 7 deletions mace/cli/visualise_train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -384,8 +384,10 @@ def plot_inference_from_results(

fixed_color_test = colors[2] # Color for test dataset

# Plot test data (single legend entry)
# Plot test data (single legend entry per head)
for name, result in test_dict.items():
if head not in name:
continue
# Initialize scatter to None to avoid possibly used before assignment
scatter = None

Expand All @@ -396,7 +398,6 @@ def plot_inference_from_results(
result[e_key]["predicted_per_atom"],
marker="o",
color=fixed_color_test,
label="Test",
)

elif key == "force" and "forces" in result:
Expand All @@ -405,7 +406,6 @@ def plot_inference_from_results(
result["forces"]["predicted"],
marker="o",
color=fixed_color_test,
label="Test",
)

elif key == "stress" and "stress" in result:
Expand All @@ -414,7 +414,6 @@ def plot_inference_from_results(
result["stress"]["predicted"],
marker="o",
color=fixed_color_test,
label="Test",
)

elif key == "virials" and "virials" in result:
Expand All @@ -423,7 +422,6 @@ def plot_inference_from_results(
result["virials"]["predicted_per_atom"],
marker="o",
color=fixed_color_test,
label="Test",
)

elif key == "dipole" and "dipole" in result:
Expand All @@ -432,12 +430,11 @@ def plot_inference_from_results(
result["dipole"]["predicted_per_atom"],
marker="o",
color=fixed_color_test,
label="Test",
)

# Only add to legend_labels if scatter was assigned
if scatter is not None:
legend_labels["Test"] = scatter
legend_labels[f"Test {head}"] = scatter

# Add diagonal line for guide
min_val = min(ax.get_xlim()[0], ax.get_ylim()[0])
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