added azure model card and examples (#56)

Co-authored-by: Arthur Hussey <arthurhussey@Arthurs-MacBook-Pro.local>

Author: Arthurhussey

azure/Orb-Model.ipynb

@@ -0,0 +1,120 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Orb Model Card\n",
+    "\n",
+    "## Details\n",
+    "\n",
+    "### Description\n",
+    "\n",
+    "Orb is a universal interatomic potential for atomistic modelling of materials. Orb models are 3-6 times faster than existing universal potentials, stable under simulation for a range of out of distribution materials and, upon release, represented a 31% reduction in error over other methods on the Matbench Discovery benchmark.\n",
+    "\n",
+    "\n",
+    "### Repo\n",
+    "\n",
+    "Orb is an open source model, made available under the license conditions found in this model card. Miore details can be found in the [orb-models github repo](https://github.com/orbital-materials/orb-models)\n",
+    "\n",
+    "## Usage:\n",
+    "\n",
+    "\n",
+    "### Capabities:\n",
+    "\n",
+    "Calculate energies, forces & stresses of atomic systems.\n",
+    "\n",
+    "### Intended Tasks\n",
+    "\n",
+    "Single point calculations, geometry optimisations, molecular dynamics simulations, and any other calculation involving energies, forces & stresses.\n",
+    "\n",
+    "### Inputs/outputs:\n",
+    "\n",
+    "#### Inputs\n",
+    "Valid input mime types\n",
+    "- `application/octet-stream`\n",
+    "\n",
+    "The input should be a binaryb stream from a valid CIF file.\n",
+    "\n",
+    "#### Outputs\n",
+    "Valid output mime types\n",
+    "- `application/json`\n",
+    "\n",
+    "The output is a json dictionary with the following keys:\n",
+    "\n",
+    "| Key        | Description          | Data Type |\n",
+    "|------------|----------------------|-----------|\n",
+    "| energy     | Scalar. The final energy of the system.  | Integer    |\n",
+    "| forces     | Matrix. Dimensions of nx3 where n is number of atoms. Represents the force on each individual atom.  | Continuous(float)   |\n",
+    "| stress     | 6-dimensional vector in Voigt notation. Represents the stress of the system.  | Continuous(float)   |\n",
+    "\n",
+    "\n",
+    "## Use Cases\n",
+    "\n",
+    "We have provided an example workflow based on the Zeolite 4A.\n",
+    "\n",
+    "The sample input data can be found in the [repo](https://github.com/orbital-materials/orb-models/blob/main/azure/examples/4A.cif)\n",
+    "\n",
+    "\n",
+    "<span style=\"color:red\">The code for inference can be seen below.\n",
+    "We need to finalizer how the model can be used from azure</span>\n",
+    "\n",
+    "The example output from the data can also be found in the [repo](https://github.com/orbital-materials/orb-models/blob/main/azure/examples/output.json)\n",
+    "\n",
+    "\n",
+    "\n",
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import requests\n",
+    "import json\n",
+    "\n",
+    "file_name = \"4A.cif\"\n",
+    "output_file_name = \"4A_output.json\"\n",
+    "url = \"\"\n",
+    "with open(file_name, 'rb') as file:\n",
+    "  # Read the file as binary\n",
+    "  body = file.read()\n",
+    "# Create the signed request with the file body\n",
+    "\n",
+    "\n",
+    "response = requests.request(\n",
+    "    method='POST',\n",
+    "    url=url,\n",
+    "    headers={'Content-Type': 'application/octet-stream'},\n",
+    "    data=body\n",
+    "  )\n",
+    "with open(output_file_name, 'w') as file:\n",
+    "  json.dump(response.json(), file)\n"
+   ]
+  }
+ ],
+ "metadata": {
+  "instance_type": "ml.t3.medium",
+  "kernelspec": {
+   "display_name": "core",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.5"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}