Updating Ternary and Quaternary Plots (#3948)

* Update phase_diagram.py

Adds marker labels to 3D ternary plots

Adds additional spacing to 2D and 3D hovertext so it is easier to read.

Signed-off-by: JoshuaNgXY <jxng@lbl.gov>

* Update phase_diagram.py

Signed-off-by: JoshuaNgXY <jxng@lbl.gov>

* pre-commit auto-fixes

* Update phase_diagram.py

Variable name update

Signed-off-by: JoshuaNgXY <jxng@lbl.gov>

* Quaternary Plot functionality Added

Updated hovertext to specify "Formation energy" and "Energy above hull".

Updated Quaternary plot to have labels for atomic concentration of elements.

Added a label to quaternary plot which allows users to toggle the hull surfaces so that the inner points can be accessed.

Signed-off-by: JoshuaNgXY <jxng@lbl.gov>

* pre-commit auto-fixes

* Update phase_diagram.py

Small variable name change to fix pre-commit

Signed-off-by: JoshuaNgXY <jxng@lbl.gov>

* Update Voltage Graph

Added labels for the x value to points on the voltage graph so they are easier to read.

Signed-off-by: JoshuaNgXY <joshuang@g.ucla.edu>

* Update plotter.py

Trying to fix tests

Signed-off-by: JoshuaNgXY <joshuang@g.ucla.edu>

* pre-commit auto-fixes

* Update plotter.py

Barebones fix to pass tests

Signed-off-by: JoshuaNgXY <joshuang@g.ucla.edu>

* pre-commit auto-fixes

---------

Signed-off-by: JoshuaNgXY <jxng@lbl.gov>
Signed-off-by: JoshuaNgXY <joshuang@g.ucla.edu>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

src/pymatgen/analysis/phase_diagram.py

@@ -2781,18 +2781,36 @@ def _create_plotly_fill(self):
                     ys.append(y)
                     zs.append(z)
 
-                traces += [
-                    go.Mesh3d(
-                        x=xs,
-                        y=ys,
-                        z=zs,
-                        opacity=0.05,
-                        alphahull=-1,
-                        flatshading=True,
-                        hoverinfo="skip",
-                        color=next(fillcolors),
-                    )
-                ]
+                if _idx == 1:
+                    traces += [
+                        go.Mesh3d(
+                            x=xs,
+                            y=ys,
+                            z=zs,
+                            opacity=0.05,
+                            alphahull=-1,
+                            flatshading=True,
+                            hoverinfo="skip",
+                            color=next(fillcolors),
+                            legendgroup="facets",
+                            showlegend=True,
+                            name="Hull Surfaces (toggle to access points easier)",
+                        )
+                    ]
+                else:
+                    traces += [
+                        go.Mesh3d(
+                            x=xs,
+                            y=ys,
+                            z=zs,
+                            opacity=0.05,
+                            alphahull=-1,
+                            flatshading=True,
+                            hoverinfo="skip",
+                            color=next(fillcolors),
+                            legendgroup="facets",
+                        )
+                    ]
 
         return traces
 
@@ -2974,7 +2992,6 @@ def get_marker_props(coords, entries):
             x, y, z, texts, energies, uncertainties = [], [], [], [], [], []
 
             is_stable = [entry in self._pd.stable_entries for entry in entries]
-
             for coord, entry, stable in zip(coords, entries, is_stable):
                 energy = round(self._pd.get_form_energy_per_atom(entry), 3)
 
@@ -2988,37 +3005,52 @@ def get_marker_props(coords, entries):
 
                 formula = comp.reduced_formula
                 clean_formula = htmlify(formula)
-                label = f"{clean_formula} ({entry_id}) <br> {energy} eV/atom"
-
+                label = f"{clean_formula} ({entry_id}) <br>  Formation energy: {energy} eV/atom <br> "
                 if not stable:
                     e_above_hull = round(self._pd.get_e_above_hull(entry), 3)
                     if e_above_hull > self.show_unstable:
                         continue
-                    label += f" ({e_above_hull:+} eV/atom)"
+                    label += f" Energy Above Hull: ({e_above_hull:+} eV/atom)"
                     energies.append(e_above_hull)
                 else:
                     uncertainty = 0
                     label += " (Stable)"
                     if hasattr(entry, "correction_uncertainty_per_atom") and label_uncertainties:
                         uncertainty = round(entry.correction_uncertainty_per_atom, 4)
                         label += f"<br> (Error: +/- {uncertainty} eV/atom)"
-
                     uncertainties.append(uncertainty)
                     energies.append(energy)
 
-                texts.append(label)
-
                 if self._dim == 3 and self.ternary_style == "2d":
-                    for el, axis in zip(self._pd.elements, [x, y, z]):
-                        axis.append(entry.composition[el])
+                    label += "<br>"
+                    total_sum_el = sum(entry.composition[el] for el, _axis in zip(self._pd.elements, range(self._dim)))
+                    for el, axis in zip(self._pd.elements, range(self._dim)):
+                        _cartesian_positions = [x, y, z]
+                        _cartesian_positions[axis].append(entry.composition[el])
+                        label += f"<br> {el}: {round(entry.composition[el]/total_sum_el, 6)}"
+                elif self._dim == 3 and self.ternary_style == "3d":
+                    x.append(coord[0])
+                    y.append(coord[1])
+                    z.append(energy)
+
+                    label += "<br>"
+                    total_sum_el = sum(entry.composition[el] for el, _axis in zip(self._pd.elements, range(self._dim)))
+                    for el, _axis in zip(self._pd.elements, range(self._dim)):
+                        label += f"<br> {el}: {round(entry.composition[el]/total_sum_el, 6)}"
+                elif self._dim == 4:
+                    x.append(coord[0])
+                    y.append(coord[1])
+                    z.append(coord[2])
+
+                    label += "<br>"
+                    total_sum_el = sum(entry.composition[el] for el, _axis in zip(self._pd.elements, range(self._dim)))
+                    for el, _axis in zip(self._pd.elements, range(self._dim)):
+                        label += f"<br> {el}: {round(entry.composition[el]/total_sum_el, 6)}"
                 else:
                     x.append(coord[0])
                     y.append(coord[1])
 
-                    if self._dim == 3:
-                        z.append(energy)
-                    elif self._dim == 4:
-                        z.append(coord[2])
+                texts.append(label)
 
             return {"x": x, "y": y, "z": z, "texts": texts, "energies": energies, "uncertainties": uncertainties}
 

src/pymatgen/apps/battery/plotter.py

@@ -133,7 +133,7 @@ def get_plotly_figure(
             **kwargs: passed to plotly.graph_objects.Layout
         """
         font_dict = font_dict or {"family": "Arial", "size": 24, "color": "#000000"}
-        hover_temp = "Voltage : %{y:.2f} V"
+        hover_temp = "Voltage (V): %{y:.2f}<br>x: %{x:.3f}"
 
         data = []
         working_ion_symbols = set()