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‎applications/chemistry/molecular_energy_curve/molecular_energy_curve.ipynb‎

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},
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{
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"cell_type": "code",
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"execution_count": 1,
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"id": "1",
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"metadata": {},
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"outputs": [],
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"metadata": {
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"ExecuteTime": {
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"end_time": "2025-12-07T09:40:13.042483Z",
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"start_time": "2025-12-07T09:40:12.578920Z"
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}
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},
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"source": [
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"!pip install -qq \"classiq[chemistry]\""
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]
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],
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"zsh:1: command not found: pip\r\n"
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]
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}
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],
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"execution_count": 1
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},
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{
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"cell_type": "markdown",
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},
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{
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"cell_type": "code",
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"execution_count": 2,
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"id": "3",
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"[0.2 0.4 0.6 0.8 1. 1.4 1.75 2.1 2.45 2.8 3.15 3.5 ]\n"
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]
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"metadata": {
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"ExecuteTime": {
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"end_time": "2025-12-07T09:40:23.484849Z",
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"start_time": "2025-12-07T09:40:23.356247Z"
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}
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],
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},
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"source": [
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"import numpy as np\n",
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"\n",
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"exact_energy = []\n",
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"\n",
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"print(distance)"
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]
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],
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"[0.2 0.4 0.6 0.8 1. 1.4 1.75 2.1 2.45 2.8 3.15 3.5 ]\n"
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]
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}
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],
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"execution_count": 2
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},
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{
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"cell_type": "markdown",
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},
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{
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"cell_type": "code",
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"execution_count": 3,
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"id": "5",
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"metadata": {},
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"outputs": [],
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"metadata": {
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"ExecuteTime": {
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"end_time": "2025-12-07T09:40:34.978365Z",
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"start_time": "2025-12-07T09:40:33.863247Z"
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}
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},
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"source": [
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"import time\n",
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"\n",
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"from classiq import *"
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]
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],
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"outputs": [],
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"execution_count": 3
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},
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{
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"cell_type": "code",
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"execution_count": 4,
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"id": "6",
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"5.491310119628906\n",
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"3.4504880905151367\n",
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"3.622476100921631\n",
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"3.6536712646484375\n",
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"4.562683820724487\n",
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"3.6052770614624023\n",
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"22.708916187286377\n",
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"3.747389793395996\n",
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"3.954115152359009\n",
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"3.929457902908325\n",
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"3.692626953125\n",
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"3.841586112976074\n"
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]
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},
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"11.017099618911743\n"
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]
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},
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"10.790261507034302\n"
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]
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},
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"9.763712167739868\n"
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]
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},
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"9.770148515701294\n"
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]
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},
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"9.85509705543518\n"
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]
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},
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"15.547704696655273\n"
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]
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"metadata": {
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"ExecuteTime": {
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"end_time": "2025-12-07T09:40:38.122440Z",
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"start_time": "2025-12-07T09:40:37.998462Z"
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}
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],
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},
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"source": [
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"from openfermion.chem import MolecularData\n",
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"from openfermionpyscf import run_pyscf\n",
@@ -236,7 +201,21 @@
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" duration = time2 - time1\n",
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" durations.append(duration)\n",
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" print(duration)"
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]
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],
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"outputs": [
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{
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"ename": "ModuleNotFoundError",
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"evalue": "No module named 'openfermion'",
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"output_type": "error",
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"traceback": [
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"\u001B[31m---------------------------------------------------------------------------\u001B[39m",
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"\u001B[31mModuleNotFoundError\u001B[39m Traceback (most recent call last)",
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"\u001B[36mCell\u001B[39m\u001B[36m \u001B[39m\u001B[32mIn[4]\u001B[39m\u001B[32m, line 1\u001B[39m\n\u001B[32m----> \u001B[39m\u001B[32m1\u001B[39m \u001B[38;5;28;01mfrom\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[34;01mopenfermion\u001B[39;00m\u001B[34;01m.\u001B[39;00m\u001B[34;01mchem\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[38;5;28;01mimport\u001B[39;00m MolecularData\n\u001B[32m 2\u001B[39m \u001B[38;5;28;01mfrom\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[34;01mopenfermionpyscf\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[38;5;28;01mimport\u001B[39;00m run_pyscf\n\u001B[32m 4\u001B[39m \u001B[38;5;28;01mfrom\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[34;01mclassiq\u001B[39;00m\u001B[34;01m.\u001B[39;00m\u001B[34;01mapplications\u001B[39;00m\u001B[34;01m.\u001B[39;00m\u001B[34;01mchemistry\u001B[39;00m\u001B[34;01m.\u001B[39;00m\u001B[34;01mhartree_fock\u001B[39;00m\u001B[38;5;250m \u001B[39m\u001B[38;5;28;01mimport\u001B[39;00m get_hf_state\n",
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"\u001B[31mModuleNotFoundError\u001B[39m: No module named 'openfermion'"
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]
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}
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],
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"execution_count": 4
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},
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{
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"cell_type": "code",
@@ -294,7 +273,7 @@
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"id": "10",
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"metadata": {},
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"source": [
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"This graph presents the ground state for the $H_{2}$ molecule as a function of the distance between the two hydrogen atoms. Note that both the HF solution and Classiq VQE present decent results around the global minima. For further distances, Classiq VQE stays close to the exact solution while the HF solution gradually deviates. The source of this lack of correspondence is with the lack of flexible correlations within the HF model, which is enabled within the VQE scope.\n",
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"~~ This graph presents the ground state for the $H_{2}$ molecule as a function of the distance between the two hydrogen atoms. Note that both the HF solution and Classiq VQE present decent results around the global minima. For further distances, Classiq VQE stays close to the exact solution while the HF solution gradually deviates. The source of this lack of correspondence is with the lack of flexible correlations within the HF model,~~ which is enabled within the VQE scope.\n",
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"You can explore more curves, creating graphs for different molecules (even n-dimensional or larger atom assemblies) in a similar fashion.\n"
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]
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}

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