update broberg notebook

materialsproject · Jan 9, 2023 · f08dc94 · f08dc94
1 parent 7833975
commit f08dc94
Showing 1 changed file with 55 additions and 21 deletions.
diff --git a/mpcontribs-portal/notebooks/contribs.materialsproject.org/Broberg_benchmark_defects.ipynb b/mpcontribs-portal/notebooks/contribs.materialsproject.org/Broberg_benchmark_defects.ipynb
@@ -100,40 +100,48 @@
     "        \"name\": \"PBE.gap\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
-    "    \"GGA-PBE vbm\": {\n",
-    "        \"name\": \"PBE.vbm\",\n",
-    "        \"unit\": \"eV\"\n",
-    "    },\n",
     "    \"GGA-PBE Elt A\": {\n",
-    "        \"name\": \"PBE.elementA.name\",\n",
+    "        \"name\": \"PBE.elements.A.name\",\n",
     "        \"unit\": None\n",
     "    },\n",
     "    \"GGA-PBE Elt A chemical potential\": {\n",
-    "        \"name\": \"PBE.elementA.chempot\",\n",
+    "        \"name\": \"PBE.elements.A.chempot\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
     "    \"GGA-PBE Elt B\": {\n",
-    "        \"name\": \"PBE.elementB.name\",\n",
+    "        \"name\": \"PBE.elements.B.name\",\n",
     "        \"unit\": None\n",
     "    },\n",
     "    \"GGA-PBE Elt B chemical potential\": {\n",
-    "        \"name\": \"PBE.elementB.chempot\",\n",
+    "        \"name\": \"PBE.elements.B.chempot\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
     "    \"GGA-PBE Elt C\": {\n",
-    "        \"name\": \"PBE.elementC.name\",\n",
+    "        \"name\": \"PBE.elements.C.name\",\n",
     "        \"unit\": None\n",
     "    },\n",
     "    \"GGA-PBE Elt C chemical potential\": {\n",
-    "        \"name\": \"PBE.elementC.chempot\",\n",
+    "        \"name\": \"PBE.elements.C.chempot\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
-    "    \"Auto HSE06 gap\": {\n",
-    "        \"name\": \"HSE06.gap\",\n",
+    "    \"GGA-PBE Elt D\": {\n",
+    "        \"name\": \"PBE.elements.D.name\",\n",
+    "        \"unit\": None\n",
+    "    },\n",
+    "    \"GGA-PBE Elt D chemical potential\": {\n",
+    "        \"name\": \"PBE.elements.D.chempot\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
-    "    \"Auto HSE06 vbm\": {\n",
-    "        \"name\": \"HSE06.vbm\",\n",
+    "    \"GGA-PBE Elt E\": {\n",
+    "        \"name\": \"PBE.elements.E.name\",\n",
+    "        \"unit\": None\n",
+    "    },\n",
+    "    \"GGA-PBE Elt E chemical potential\": {\n",
+    "        \"name\": \"PBE.elements.E.chempot\",\n",
+    "        \"unit\": \"eV\"\n",
+    "    },\n",
+    "    \"Auto HSE06 gap\": {\n",
+    "        \"name\": \"HSE06.gap\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
     "    \"FL no_bes\": {\n",
@@ -173,23 +181,47 @@
     "        \"unit\": \"eV\"\n",
     "    },\n",
     "    \"hybrid-published gap\": {\"name\": \"hybrid.gap\", \"unit\": \"eV\"},\n",
-    "    \"hybrid-published vbm\": {\"name\": \"hybrid.vbm\", \"unit\": \"eV\"},\n",
     "    \"FL hybrid-published\": {\"name\": \"hybrid.fermi\", \"unit\": \"eV\"},\n",
     "    \"lower dopability hybrid-published\": {\"name\": \"hybrid.dopability.lower\", \"unit\": \"eV\"},\n",
     "    \"upper dopability hybrid-published\": {\"name\": \"hybrid.dopability.upper\", \"unit\": \"eV\"},\n",
-    "    \"hybrid-published Elt A\": {\"name\": \"hybrid.elementA.name\", \"unit\": None},\n",
-    "    \"hybrid-published Elt A chemical potential\": {\"name\": \"hybrid.elementA.chempot\", \"unit\": \"eV\"},\n",
-    "    \"hybrid-published Elt B\": {\"name\": \"hybrid.elementB.name\", \"unit\": None},\n",
+    "    \"hybrid-published Elt A\": {\n",
+    "        \"name\": \"hybrid.elements.A.name\",\n",
+    "        \"unit\": None\n",
+    "    },\n",
+    "    \"hybrid-published Elt A chemical potential\": {\n",
+    "        \"name\": \"hybrid.elements.A.chempot\",\n",
+    "        \"unit\": \"eV\"\n",
+    "    },\n",
+    "    \"hybrid-published Elt B\": {\n",
+    "        \"name\": \"hybrid.elements.B.name\",\n",
+    "        \"unit\": None\n",
+    "    },\n",
     "    \"hybrid-published Elt B chemical potential\": {\n",
-    "        \"name\": \"hybrid.elementB.chempot\",\n",
+    "        \"name\": \"hybrid.elements.B.chempot\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
     "    \"hybrid-published Elt C\": {\n",
-    "        \"name\": \"hybrid.elementC.name\",\n",
+    "        \"name\": \"hybrid.elements.C.name\",\n",
     "        \"unit\": None\n",
     "    },\n",
     "    \"hybrid-published Elt C chemical potential\": {\n",
-    "        \"name\": \"hybrid.elementC.chempot\",\n",
+    "        \"name\": \"hybrid.elements.C.chempot\",\n",
+    "        \"unit\": \"eV\"\n",
+    "    },\n",
+    "    \"hybrid-published Elt D\": {\n",
+    "        \"name\": \"hybrid.elements.D.name\",\n",
+    "        \"unit\": None\n",
+    "    },\n",
+    "    \"hybrid-published Elt D chemical potential\": {\n",
+    "        \"name\": \"hybrid.elements.D.chempot\",\n",
+    "        \"unit\": \"eV\"\n",
+    "    },\n",
+    "    \"hybrid-published Elt E\": {\n",
+    "        \"name\": \"hybrid.elements.E.name\",\n",
+    "        \"unit\": None\n",
+    "    },\n",
+    "    \"hybrid-published Elt E chemical potential\": {\n",
+    "        \"name\": \"hybrid.elements.E.chempot\",\n",
     "        \"unit\": \"eV\"\n",
     "    },\n",
     "}"
@@ -265,6 +297,8 @@
     "    contrib[\"data\"][\"info\"].update(\n",
     "        {\"formula\": formula, \"system\": system, \"symmetry\": symmetry}\n",
     "    )\n",
+    "    if identifier == \"mp-2346983\":  # mp-id not in server formula list yet\n",
+    "        contrib[\"formula\"] = \"ZnO\"\n",
     "    # defects attachment\n",
     "    defect_rows = df_defect[df_defect[\"Bulk Name\"] == bulk_name]\n",
     "    defects = [\n",