readme.md add links to source and example code for each plot function

- add Key attrs `initial_struct`, `form_energy`, `formation_energy`, and `formation_energy_per_atom` in `enums.py`

Author: janosh

pymatviz/enums.py

@@ -248,6 +248,7 @@ def __reduce_ex__(self, proto: object) -> tuple[type, tuple[str]]:
     n_sites = "n_sites"
     structure = "structure"
     init_struct = "init_struct"
+    initial_struct = "initial_struct"
     final_struct = "final_struct"
     cell = "cell"
     lattice = "lattice"
@@ -375,10 +376,12 @@ def __reduce_ex__(self, proto: object) -> tuple[type, tuple[str]]:
     e_form_per_atom = "e_form_per_atom"
     e_form_pred = "e_form_pred"
     e_form_true = "e_form_true"
+    form_energy = "form_energy"
+    formation_energy = "formation_energy"
+    formation_energy_per_atom = "formation_energy_per_atom"
     each = "each"
     each_pred = "each_pred"
     each_true = "each_true"
-    form_energy = "form_energy"
     computed_structure_entry = "computed_structure_entry"
     melting_point = "melting_point"
     boiling_point = "boiling_point"

pymatviz/keys.yml

@@ -7,8 +7,13 @@ structural:
     label: Structure
   init_struct:
     label: Initial Structure
+    description: Initial (unrelaxed) structure of the material
+  initial_struct:
+    label: Initial Structure
+    description: Initial (unrelaxed) structure of the material
   final_struct:
     label: Final Structure
+    description: Final (relaxed) structure of the material
   cell:
     label: Cell
   lattice:
@@ -318,6 +323,16 @@ thermodynamic:
     label: Formation Energy
     symbol: E<sub>form</sub>/N<sub>atoms</sub>
     unit: eV/atom
+  formation_energy:
+    label: Formation Energy
+    symbol: E<sub>form</sub>/N<sub>atoms</sub>
+    unit: eV/atom
+    description: Formation energy per atom relative to constituent element reference states
+  formation_energy_per_atom:
+    label: Formation Energy
+    symbol: E<sub>form</sub>/N<sub>atoms</sub>
+    unit: eV/atom
+    description: Formation energy per atom relative to constituent element reference states
   computed_structure_entry:
     label: Computed Structure Entry
     symbol: CSE