dEdLat contribution for stress calculations is added and Universal Potentials are updated

examples/Combining the M3GNet Universal Potential with Property Prediction Models.ipynb

@@ -94,7 +94,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "f05586e80c904f0c88c3098c61fe535b",
+       "model_id": "1827af8bbaf94a06a1d620b464e6b6a3",
        "version_major": 2,
        "version_minor": 0
       },
@@ -144,17 +144,17 @@
      "text": [
       "Full Formula (Sr1 Ti1 O3)\n",
       "Reduced Formula: SrTiO3\n",
-      "abc   :   3.944760   3.944760   3.944760\n",
-      "angles:  89.999998  90.000000  90.000000\n",
+      "abc   :   3.937988   3.937988   3.937988\n",
+      "angles:  90.000001  90.000000  90.000000\n",
       "pbc   :       True       True       True\n",
       "Sites (5)\n",
-      "  #  SP       a     b     c\n",
-      "---  ----  ----  ----  ----\n",
-      "  0  Sr     0     0     0\n",
-      "  1  Ti     0.5   0.5   0.5\n",
-      "  2  O      0.5  -0     0.5\n",
-      "  3  O     -0     0.5   0.5\n",
-      "  4  O      0.5   0.5  -0\n"
+      "  #  SP       a    b     c\n",
+      "---  ----  ----  ---  ----\n",
+      "  0  Sr     0    0    -0\n",
+      "  1  Ti     0.5  0.5   0.5\n",
+      "  2  O      0.5  0     0.5\n",
+      "  3  O     -0    0.5   0.5\n",
+      "  4  O      0.5  0.5   0\n"
      ]
     }
    ],
@@ -223,8 +223,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The predicted formation energy for the unrelaxed SrTiO3 is -2.103 eV/atom.\n",
-      "The predicted formation energy for the relaxed SrTiO3 is -3.571 eV/atom.\n",
+      "The predicted formation energy for the unrelaxed SrTiO3 is -2.240 eV/atom.\n",
+      "The predicted formation energy for the relaxed SrTiO3 is -3.495 eV/atom.\n",
       "The Materials Project formation energy for DFT-relaxed SrTiO3 is -3.552 eV/atom.\n"
      ]
     }
@@ -270,16 +270,16 @@
      "text": [
       "PBE band gap\n",
       "\tUnrelaxed STO = 0.16 eV.\n",
-      "\tRelaxed STO = 1.67 eV.\n",
+      "\tRelaxed STO = 1.72 eV.\n",
       "GLLB-SC band gap\n",
       "\tUnrelaxed STO = 2.36 eV.\n",
-      "\tRelaxed STO = 3.13 eV.\n",
+      "\tRelaxed STO = 3.22 eV.\n",
       "HSE band gap\n",
       "\tUnrelaxed STO = 0.53 eV.\n",
-      "\tRelaxed STO = 2.88 eV.\n",
+      "\tRelaxed STO = 3.07 eV.\n",
       "SCAN band gap\n",
       "\tUnrelaxed STO = 0.72 eV.\n",
-      "\tRelaxed STO = 2.17 eV.\n",
+      "\tRelaxed STO = 2.19 eV.\n",
       "The PBE band gap for STO from Materials Project is 1.77 eV.\n"
      ]
     }
@@ -329,7 +329,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.16"
+   "version": "3.10.9"
   }
  },
  "nbformat": 4,

examples/Property Predictions using MEGNet or M3GNet Models.ipynb

@@ -74,7 +74,15 @@
    "execution_count": null,
    "id": "ce4e9336",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The predicted formation energy for CsCl is -2.272 eV/atom.\n"
+     ]
+    }
+   ],
    "source": [
     "# Load the pre-trained MEGNet formation energy model.\n",
     "model = matgl.load_model(\"MEGNet-MP-2018.6.1-Eform\")\n",
@@ -95,7 +103,15 @@
    "execution_count": null,
    "id": "4aef3fec",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The predicted formation energy for CsCl is -2.220 eV/atom.\n"
+     ]
+    }
+   ],
    "source": [
     "# Load the pre-trained M3GNet formation energy model\n",
     "model = matgl.load_model(\"M3GNet-MP-2018.6.1-Eform\")\n",
@@ -119,7 +135,18 @@
    "execution_count": null,
    "id": "f2ec796f",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The predicted PBE band gap for CsCl is 4.825 eV.\n",
+      "The predicted GLLB-SC band gap for CsCl is 8.323 eV.\n",
+      "The predicted HSE band gap for CsCl is 6.317 eV.\n",
+      "The predicted SCAN band gap for CsCl is 5.965 eV.\n"
+     ]
+    }
+   ],
    "source": [
     "model = matgl.load_model(\"MEGNet-MP-2019.4.1-BandGap-mfi\")\n",
     "\n",

examples/Relaxations and Simulations using the M3GNet Universal Potential.ipynb

@@ -77,14 +77,14 @@
      "text": [
       "Full Formula (Cs1 Cl1)\n",
       "Reduced Formula: CsCl\n",
-      "abc   :   4.211410   4.211410   4.211410\n",
-      "angles:  90.000000  90.000000  90.000000\n",
+      "abc   :   4.212023   4.212023   4.212023\n",
+      "angles:  89.999999  90.000000  90.000000\n",
       "pbc   :       True       True       True\n",
       "Sites (2)\n",
-      "  #  SP      a     b     c\n",
-      "---  ----  ---  ----  ----\n",
-      "  0  Cs    0    -0    -0\n",
-      "  1  Cl    0.5   0.5   0.5\n",
+      "  #  SP       a     b     c\n",
+      "---  ----  ----  ----  ----\n",
+      "  0  Cs    -0    -0    -0\n",
+      "  1  Cl     0.5   0.5   0.5\n",
       "The final energy is -6.543 eV.\n"
      ]
     }
@@ -122,7 +122,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The potential energy of CsCl at 300 K after 100 steps is -6.430 eV.\n"
+      "The potential energy of CsCl at 300 K after 100 steps is -6.479 eV.\n"
      ]
     }
    ],
@@ -159,7 +159,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "The calculated potential energy is -6.430 eV.\n"
+      "The calculated potential energy is -6.479 eV.\n"
      ]
     }
    ],
@@ -188,7 +188,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.16"
+   "version": "3.10.9"
   }
  },
  "nbformat": 4,