add the new ATcT TAE experiment

experiment_results/10_atct_tae/processed_results.csv

@@ -0,0 +1,20 @@
+mol_hash,expt_tae_hartree,orbformer_tae_hartree,error_hartree,mol_name
+eba17b263db5931204ce0e3bad2208d90d6ae5b2,0.25153868253104555,0.2516+/-0.0012,0.0001+/-0.0012,HOF
+0aea381c62db3dbdc08b53ccb257de998cd9fadb,0.4721367552004738,0.4709+/-0.0010,-0.0012+/-0.0010,HNNH
+4c10d269767a07c8bacc97412aefb406d26bb885,0.448033670561951,0.4488+/-0.0006,0.0007+/-0.0006,BH3
+e2667a31a0501142121671cffb29ef29ff55b90b,0.37733511197398145,0.3787+/-0.0009,0.0014+/-0.0009,COH
+11079e187c6cf1b00382df7ae072041b03e009ff,0.2907371948824763,0.2914+/-0.0008,0.0007+/-0.0008,NH2
+721618082328d71d3ed3ffcc564fa31650ccfcc5,0.28855414373426,0.2861+/-0.0006,-0.0024+/-0.0006,CN
+8abed7996b474e53a432451eda23dbef3e8e2b00,0.13518584989477067,0.1364+/-0.0006,0.0012+/-0.0006,BH
+2e2c8e112963b1a264738e56e7f73a01a7da0f7d,0.5352275884973267,0.5347+/-0.0007,-0.0005+/-0.0007,HCNH
+12dc877fdffd1017bef4d73d1ad22536e3345b34,0.766446755755141,0.7672+/-0.0010,0.0008+/-0.0010,CH2NH2
+b08117237eefcfe2ac85ce649a8ad527f1c47bae,0.474751967901278,0.4743+/-0.0006,-0.0005+/-0.0006,HNC
+e43b724499fbe5c5737980bed3dfe8607200f80d,0.6729133816045395,0.6738+/-0.0013,0.0009+/-0.0013,CH3F
+e6a133e73524e2faa153e2ccae3f6e13ec98961f,0.6996729053826066,0.7005+/-0.0011,0.0008+/-0.0011,CH2NH
+d9e8418abac9d4266b7fe06e1da26d4d1ff664e9,0.572685114130136,0.5718+/-0.0008,-0.0008+/-0.0008,NH2OH
+7ba71c46d511e9f2cc3495cf3ebee78aa731c52a,0.6696352703168832,0.6699+/-0.0006,0.0003+/-0.0006,CH4
+e04ef516ad033825f7e5229f6f6fd2683351d8a2,0.47477466834241727,0.4750+/-0.0007,0.0002+/-0.0007,NH3
+8d1a784c36e552fd5dde13fb40caecca99d5e391,0.7100637352277853,0.7103+/-0.0011,0.0002+/-0.0011,CH2CH
+16a89282c5978b3aa4b17cfc8871cec741899cd5,0.4249917172827222,0.4263+/-0.0006,0.0014+/-0.0006,HNOH
+b532b5d380913eedf01c4bd931cf433c8fb2dfd4,0.8981979527295672,0.8981+/-0.0009,-0.0001+/-0.0009,CH2CH2
+6bcca83d66412cbc0ad8c9214f5433bbb98ea44c,0.210723411244248,0.2120+/-0.0013,0.0013+/-0.0013,CF

notebooks/10_atct_tae/create_figures.ipynb

@@ -0,0 +1,76 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "83183e67",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import re\n",
+    "from oneqmc.analysis.energy import HARTREE_TO_KCAL\n",
+    "from uncertainties import ufloat_fromstr\n",
+    "from uncertainties.unumpy import nominal_values, std_devs\n",
+    "import matplotlib.pyplot as plt\n",
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "4cc87ebd",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "results_df = pd.read_csv(\"../../experiment_results/10_atct_tae/processed_results.csv\")\n",
+    "results_df[\"orbformer_tae_hartree\"] = results_df[\"orbformer_tae_hartree\"].apply(ufloat_fromstr)\n",
+    "results_df[\"error_hartree\"] = results_df[\"error_hartree\"].apply(ufloat_fromstr)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "77381197",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def digit_to_subscript(formula: str) -> str:\n",
+    "    # Replace all digits with a LaTeX style subscript\n",
+    "    return re.sub(r\"(\\d)\", r\"$_{\\1}$\", formula)\n",
+    "\n",
+    "fig, ax = plt.subplots(figsize=(6, 3.5))\n",
+    "length = len(results_df)\n",
+    "ax.errorbar(range(len(results_df)), HARTREE_TO_KCAL * nominal_values(results_df[\"error_hartree\"]), yerr=HARTREE_TO_KCAL * std_devs(results_df[\"error_hartree\"]), fmt=\"o\")\n",
+    "ax.fill_between([-1, length], -1, 1, color=\"gray\", alpha=0.2)\n",
+    "ax.axhline(0, color=\"gray\", linestyle=\"--\")\n",
+    "ax.set_xlim(-0.7, length - 0.3)\n",
+    "ax.set_xticks(range(len(results_df)))\n",
+    "ax.set_xticklabels(results_df[\"mol_name\"].apply(digit_to_subscript), rotation=90)\n",
+    "ax.set_ylabel(r\"Diff. to experimental $\\Delta H^\\circ_f(0 \\, \\text{K})$ (kcal/mol)\")\n",
+    "print(f'{nominal_values(results_df[\"error_hartree\"].abs()).mean() * HARTREE_TO_KCAL:.2f} kcal/mol MAE')\n",
+    "fig.savefig(\"atct_tae_error.pdf\", bbox_inches=\"tight\", dpi=300)"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "env",
+   "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": "3.13.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}