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add r12-MR-ACPF result to N2-ethene plot #9

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Merged
szbernat merged 1 commit into from
Apr 20, 2026
Merged

add r12-MR-ACPF result to N2-ethene plot #9

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18 changes: 18 additions & 0 deletions experiment_results/06_si_n2_ethene/r12-mr-acpf.csv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
bond_length,energy
1.5984313725490196, 0.005118778280542986
1.7992156862745097, 0.005373303167420813
1.8996078431372547, 0.005260180995475112
1.968627450980392, 0.005175339366515836
2.0188235294117645, 0.005175339366515836
2.069019607843137, 0.005118778280542986
2.1192156862745097, 0.005118778280542986
2.1662745098039213, 0.005062217194570135
2.2164705882352935, 0.005118778280542986
2.301176470588235, 0.005118778280542986
2.501960784313725, 0.005203619909502265
2.746666666666666, 0.005260180995475112
2.9976470588235293, 0.005345022624434391
3.4996078431372544, 0.006589366515837105
3.999999999999999, 0.007282239819004527
4.999215686274509, 0.005839932126696836
5.999999999999999, 0.0055288461538461585
13 changes: 7 additions & 6 deletions notebooks/06_si_n2_ethene/create_figures.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,6 @@
"outputs": [],
"source": [
"import pandas as pd\n",
"import numpy as np\n",
"import matplotlib.pyplot as plt\n",
"\n",
"from oneqmc.analysis import HARTREE_TO_KCAL, colours\n",
Expand All @@ -24,7 +23,8 @@
"metadata": {},
"outputs": [],
"source": [
"df = pd.read_csv(\"../../experiment_results/06_si_n2_ethene/processed.csv\")"
"df = pd.read_csv(\"../../experiment_results/06_si_n2_ethene/processed.csv\")\n",
"acpf_df = pd.read_csv(\"../../experiment_results/06_si_n2_ethene/r12-mr-acpf.csv\")"
]
},
{
Expand All @@ -35,6 +35,8 @@
"outputs": [],
"source": [
"fig, ax = plt.subplots(figsize=(7, 5.5))\n",
"ax.axhline(0, linestyle=\"--\", color=\"gray\")\n",
"ax.scatter(acpf_df[\"bond_length\"], HARTREE_TO_KCAL * (acpf_df[\"energy\"] - acpf_df[\"energy\"].mean()), marker=\".\", color=colours.BRAND_RED, label=\"r12-MR-ACPF\")\n",
"ax.errorbar(\n",
" df[\"Bond length\"],\n",
" HARTREE_TO_KCAL * df[\"Orbformer N2 energy error\"],\n",
Expand All @@ -60,9 +62,8 @@
" HARTREE_TO_KCAL * df[\"Pfaffian energy error\"],\n",
" marker=\".\",\n",
" color=colours.PURPLE,\n",
" label=\"Pfaffian of Gao, shifted (N$_2$ + C$_2$H$_4$)\",\n",
" label=\"Pfaffian of Gao, (N$_2$ + C$_2$H$_4$)\",\n",
")\n",
"ax.axhline(0, linestyle=\"--\", color=\"gray\")\n",
"ax.set_ylabel(\"Relative energy error (kcal/mol)\")\n",
"ax.set_xlabel(\"Bond length (bohr)\")\n",
"ax.legend()\n",
Expand All @@ -80,7 +81,7 @@
],
"metadata": {
"kernelspec": {
"display_name": "oneqmc",
"display_name": "env",
"language": "python",
"name": "python3"
},
Expand All @@ -94,7 +95,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.13"
"version": "3.13.12"
}
},
"nbformat": 4,
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