ncia_hb300spxx10 app

Author: joehart2001

ml_peg/analysis/non_covalent_interactions/ncia_hb375x10/analyse_ncia_hb375x10.py

@@ -9,12 +9,7 @@
 import pytest
 
 from ml_peg.analysis.utils.decorators import build_table, plot_parity
-from ml_peg.analysis.utils.utils import (
-    build_d3_name_map,
-    load_metrics_config,
-    mae,
-    rmse,
-)
+from ml_peg.analysis.utils.utils import build_d3_name_map, load_metrics_config, mae
 from ml_peg.app import APP_ROOT
 from ml_peg.calcs import CALCS_ROOT
 from ml_peg.models.get_models import load_models
@@ -44,7 +39,7 @@ def labels() -> list:
         List of all system names.
     """
     for model in MODELS:
-        labels_list = [path.stem for path in (CALC_PATH / model).glob("*.xyz")]
+        labels_list = sorted([path.stem for path in (CALC_PATH / model).glob("*.xyz")])
         break
     return labels_list
 
@@ -112,37 +107,14 @@ def get_mae(interaction_energies) -> dict[str, float]:
     return results
 
 
-@pytest.fixture
-def get_rmse(interaction_energies) -> dict[str, float]:
-    """
-    Get root mean square error for energies.
-
-    Parameters
-    ----------
-    interaction_energies
-        Dictionary of reference and predicted energies.
-
-    Returns
-    -------
-    dict[str, float]
-        Dictionary of predicted energy errors for all models.
-    """
-    results = {}
-    for model_name in MODELS:
-        results[model_name] = rmse(
-            interaction_energies["ref"], interaction_energies[model_name]
-        )
-    return results
-
-
 @pytest.fixture
 @build_table(
     filename=OUT_PATH / "ncia_hb375x10_metrics_table.json",
     metric_tooltips=DEFAULT_TOOLTIPS,
     thresholds=DEFAULT_THRESHOLDS,
     mlip_name_map=D3_MODEL_NAMES,
 )
-def metrics(get_mae: dict[str, float], get_rmse: dict[str, float]) -> dict[str, dict]:
+def metrics(get_mae: dict[str, float]) -> dict[str, dict]:
     """
     Get all metrics.
 
@@ -151,17 +123,13 @@ def metrics(get_mae: dict[str, float], get_rmse: dict[str, float]) -> dict[str,
     get_mae
         Mean absolute errors for all models.
 
-    get_rmse
-        Root Mean Square Error for all models.
-
     Returns
     -------
     dict[str, dict]
         Metric names and values for all models.
     """
     return {
         "MAE": get_mae,
-        "RMSE": get_rmse,
     }
 
 

ml_peg/analysis/non_covalent_interactions/ncia_hb375x10/metrics.yml

@@ -5,9 +5,3 @@ metrics:
     unit: eV
     tooltip: Mean Absolute Error for all systems
     level_of_theory: CCSD(T)
-  RMSE:
-    good: 0.0
-    bad: 0.5
-    unit: eV
-    tooltip: Root Mean Square Error for all systems
-    level_of_theory: CCSD(T)

ml_peg/app/non_covalent_interactions/ncia_hb375x10/app_ncia_hb375x10.py

@@ -0,0 +1,91 @@
+"""Run NCIA_HB375x10 app."""
+
+from __future__ import annotations
+
+from dash import Dash
+from dash.html import Div
+
+from ml_peg.app import APP_ROOT
+from ml_peg.app.base_app import BaseApp
+from ml_peg.app.utils.build_callbacks import (
+    plot_from_table_column,
+    struct_from_scatter,
+)
+from ml_peg.app.utils.load import read_plot
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
+
+MODELS = get_model_names(current_models)
+BENCHMARK_NAME = "NCIA_HB375x10"
+DOCS_URL = (
+    "https://ddmms.github.io/ml-peg/user_guide/benchmarks/"
+    "non_covalent_interactions.html#ncia-hb375x10"
+)
+DATA_PATH = APP_ROOT / "data" / "non_covalent_interactions" / "ncia_hb375x10"
+
+
+class NCIANHB375x10App(BaseApp):
+    """NCIA_HB375x10 benchmark app layout and callbacks."""
+
+    def register_callbacks(self) -> None:
+        """Register callbacks to app."""
+        scatter = read_plot(
+            DATA_PATH / "figure_ncia_hb375x10.json",
+            id=f"{BENCHMARK_NAME}-figure",
+        )
+
+        model_dir = DATA_PATH / MODELS[0]
+        if model_dir.exists():
+            labels = sorted([f.stem for f in model_dir.glob("*.xyz")])
+            structs = [
+                f"assets/non_covalent_interactions/ncia_hb375x10/{MODELS[0]}/{label}.xyz"
+                for label in labels
+            ]
+        else:
+            structs = []
+
+        plot_from_table_column(
+            table_id=self.table_id,
+            plot_id=f"{BENCHMARK_NAME}-figure-placeholder",
+            column_to_plot={"MAE": scatter},
+        )
+
+        struct_from_scatter(
+            scatter_id=f"{BENCHMARK_NAME}-figure",
+            struct_id=f"{BENCHMARK_NAME}-struct-placeholder",
+            structs=structs,
+            mode="struct",
+        )
+
+
+def get_app() -> NCIANHB375x10App:
+    """
+    Get NCIA_HB375x10 benchmark app layout and callback registration.
+
+    Returns
+    -------
+    NCIANHB375x10App
+        Benchmark layout and callback registration.
+    """
+    return NCIANHB375x10App(
+        name=BENCHMARK_NAME,
+        description=(
+            "Performance in predicting hydrogen-bonded interaction energies "
+            "for the NCIA HB375x10 dataset (neutral dimers from HB375). "
+            "Reference data from CCSD(T) calculations."
+        ),
+        docs_url=DOCS_URL,
+        table_path=DATA_PATH / "ncia_hb375x10_metrics_table.json",
+        extra_components=[
+            Div(id=f"{BENCHMARK_NAME}-figure-placeholder"),
+            Div(id=f"{BENCHMARK_NAME}-struct-placeholder"),
+        ],
+    )
+
+
+if __name__ == "__main__":
+    full_app = Dash(__name__, assets_folder=DATA_PATH.parent.parent)
+    benchmark_app = get_app()
+    full_app.layout = benchmark_app.layout
+    benchmark_app.register_callbacks()
+    full_app.run(port=8058, debug=True)