data-analysis.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "dft = pd.read_csv('data/dft-data.csv')\n",
    "ani2 = pd.read_csv('data/ani2-results.csv')\n",
    "ani1x = pd.read_csv('data/ani1x-results.csv')\n",
    "cnn = pd.read_csv('data/cnn-results.csv')\n",
    "band = pd.read_csv('data/BAND-results.csv')\n",
    "fchl = pd.read_csv('data/fchl-results.csv')\n",
    "bobrfr = pd.read_csv('data/bob-rfr.csv')\n",
    "bobkrr = pd.read_csv('data/bob-krr.csv')\n",
    "bobbrr = pd.read_csv('data/bob-brr.csv')\n",
    "ecfp = pd.read_csv('data/ecfp-rfr.csv')\n",
    "mmff = pd.read_csv('data/mmff-results.csv')\n",
    "gaff = pd.read_csv('data/gaff-results.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>name</th>\n",
       "      <th>point</th>\n",
       "      <th>bond</th>\n",
       "      <th>length</th>\n",
       "      <th>energy</th>\n",
       "      <th>ani2_energy</th>\n",
       "      <th>ani1x_energy</th>\n",
       "      <th>cnn_energy</th>\n",
       "      <th>BAND_energy</th>\n",
       "      <th>bobrfr_energy</th>\n",
       "      <th>bobkrr_energy</th>\n",
       "      <th>bobbrr_energy</th>\n",
       "      <th>fchl_energy</th>\n",
       "      <th>ecfprfr_energy</th>\n",
       "      <th>mmff_energy</th>\n",
       "      <th>gaff_energy</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>0</td>\n",
       "      <td>CC</td>\n",
       "      <td>0.884600</td>\n",
       "      <td>-6202.761889</td>\n",
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       "      <td>-238.528731</td>\n",
       "      <td>1830.471008</td>\n",
       "      <td>8439.631954</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>1</td>\n",
       "      <td>CC</td>\n",
       "      <td>0.984600</td>\n",
       "      <td>-6259.129633</td>\n",
       "      <td>-6260.302569</td>\n",
       "      <td>-230.644770</td>\n",
       "      <td>-145023.471613</td>\n",
       "      <td>-1012.032471</td>\n",
       "      <td>-232.356919</td>\n",
       "      <td>-232.259161</td>\n",
       "      <td>-232.194017</td>\n",
       "      <td>-224.937577</td>\n",
       "      <td>-238.528731</td>\n",
       "      <td>967.973391</td>\n",
       "      <td>3420.359315</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>2</td>\n",
       "      <td>CC</td>\n",
       "      <td>1.084600</td>\n",
       "      <td>-6290.919938</td>\n",
       "      <td>-6289.022412</td>\n",
       "      <td>-231.214652</td>\n",
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       "      <td>-232.169340</td>\n",
       "      <td>-229.771272</td>\n",
       "      <td>-238.528731</td>\n",
       "      <td>458.862047</td>\n",
       "      <td>1548.954508</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>3</td>\n",
       "      <td>CC</td>\n",
       "      <td>1.184600</td>\n",
       "      <td>-6307.793560</td>\n",
       "      <td>-6307.997541</td>\n",
       "      <td>-231.834089</td>\n",
       "      <td>-145460.066981</td>\n",
       "      <td>-1222.968384</td>\n",
       "      <td>-232.202287</td>\n",
       "      <td>-232.263925</td>\n",
       "      <td>-232.147036</td>\n",
       "      <td>-231.436174</td>\n",
       "      <td>-238.528731</td>\n",
       "      <td>181.276942</td>\n",
       "      <td>641.700866</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>4</td>\n",
       "      <td>CC</td>\n",
       "      <td>1.284600</td>\n",
       "      <td>-6315.569917</td>\n",
       "      <td>-6315.675317</td>\n",
       "      <td>-232.098765</td>\n",
       "      <td>-145627.431808</td>\n",
       "      <td>-1319.632568</td>\n",
       "      <td>-232.159391</td>\n",
       "      <td>-232.223158</td>\n",
       "      <td>-232.126459</td>\n",
       "      <td>-232.029106</td>\n",
       "      <td>-238.528731</td>\n",
       "      <td>53.067576</td>\n",
       "      <td>178.685005</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>822</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>41</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.029474</td>\n",
       "      <td>-35301.206098</td>\n",
       "      <td>-35306.096680</td>\n",
       "      <td>-1297.471676</td>\n",
       "      <td>-813955.860586</td>\n",
       "      <td>NaN</td>\n",
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       "      <td>-616.471992</td>\n",
       "      <td>-1297.338772</td>\n",
       "      <td>-457.284738</td>\n",
       "      <td>114933.497868</td>\n",
       "      <td>16408.428899</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>823</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>42</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.129568</td>\n",
       "      <td>-35301.160583</td>\n",
       "      <td>-35306.091880</td>\n",
       "      <td>-1297.471638</td>\n",
       "      <td>-813952.441473</td>\n",
       "      <td>NaN</td>\n",
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       "      <td>-616.472673</td>\n",
       "      <td>-1297.337829</td>\n",
       "      <td>-457.284738</td>\n",
       "      <td>128935.761411</td>\n",
       "      <td>17328.909825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>824</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>43</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.229550</td>\n",
       "      <td>-35301.117148</td>\n",
       "      <td>-35306.087006</td>\n",
       "      <td>-1297.471527</td>\n",
       "      <td>-813954.043753</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-436.488287</td>\n",
       "      <td>-615.377001</td>\n",
       "      <td>-616.473073</td>\n",
       "      <td>-1297.338149</td>\n",
       "      <td>-457.284738</td>\n",
       "      <td>144169.455124</td>\n",
       "      <td>18273.599620</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>825</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>44</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.329517</td>\n",
       "      <td>-35301.075537</td>\n",
       "      <td>-35306.082740</td>\n",
       "      <td>-1297.471372</td>\n",
       "      <td>-813942.945959</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-436.488287</td>\n",
       "      <td>-615.375532</td>\n",
       "      <td>-616.471588</td>\n",
       "      <td>-1297.338591</td>\n",
       "      <td>-457.284738</td>\n",
       "      <td>160718.595128</td>\n",
       "      <td>19243.338072</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>826</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>45</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.429500</td>\n",
       "      <td>-35301.035666</td>\n",
       "      <td>-35306.079428</td>\n",
       "      <td>-1297.471278</td>\n",
       "      <td>-813946.672430</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-436.488287</td>\n",
       "      <td>-615.373326</td>\n",
       "      <td>-616.470263</td>\n",
       "      <td>-1297.339182</td>\n",
       "      <td>-457.284738</td>\n",
       "      <td>178662.863738</td>\n",
       "      <td>20238.450954</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>827 rows × 16 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "        name  point bond    length        energy   ani2_energy  ani1x_energy  \\\n",
       "0     C6H6-C      0   CC  0.884600  -6202.761889  -6206.252423   -230.553765   \n",
       "1     C6H6-C      1   CC  0.984600  -6259.129633  -6260.302569   -230.644770   \n",
       "2     C6H6-C      2   CC  1.084600  -6290.919938  -6289.022412   -231.214652   \n",
       "3     C6H6-C      3   CC  1.184600  -6307.793560  -6307.997541   -231.834089   \n",
       "4     C6H6-C      4   CC  1.284600  -6315.569917  -6315.675317   -232.098765   \n",
       "..       ...    ...  ...       ...           ...           ...           ...   \n",
       "822  sucrose     41   CC  5.029474 -35301.206098 -35306.096680  -1297.471676   \n",
       "823  sucrose     42   CC  5.129568 -35301.160583 -35306.091880  -1297.471638   \n",
       "824  sucrose     43   CC  5.229550 -35301.117148 -35306.087006  -1297.471527   \n",
       "825  sucrose     44   CC  5.329517 -35301.075537 -35306.082740  -1297.471372   \n",
       "826  sucrose     45   CC  5.429500 -35301.035666 -35306.079428  -1297.471278   \n",
       "\n",
       "        cnn_energy  BAND_energy  bobrfr_energy  bobkrr_energy  bobbrr_energy  \\\n",
       "0   -144776.385309  -968.374268    -232.356652    -232.168697    -232.220900   \n",
       "1   -145023.471613 -1012.032471    -232.356919    -232.259161    -232.194017   \n",
       "2   -145223.404536 -1110.447632    -232.303404    -232.281399    -232.169340   \n",
       "3   -145460.066981 -1222.968384    -232.202287    -232.263925    -232.147036   \n",
       "4   -145627.431808 -1319.632568    -232.159391    -232.223158    -232.126459   \n",
       "..             ...          ...            ...            ...            ...   \n",
       "822 -813955.860586          NaN    -436.488287    -615.376297    -616.471992   \n",
       "823 -813952.441473          NaN    -436.488287    -615.376744    -616.472673   \n",
       "824 -813954.043753          NaN    -436.488287    -615.377001    -616.473073   \n",
       "825 -813942.945959          NaN    -436.488287    -615.375532    -616.471588   \n",
       "826 -813946.672430          NaN    -436.488287    -615.373326    -616.470263   \n",
       "\n",
       "     fchl_energy  ecfprfr_energy    mmff_energy   gaff_energy  \n",
       "0    -210.900417     -238.528731    1830.471008   8439.631954  \n",
       "1    -224.937577     -238.528731     967.973391   3420.359315  \n",
       "2    -229.771272     -238.528731     458.862047   1548.954508  \n",
       "3    -231.436174     -238.528731     181.276942    641.700866  \n",
       "4    -232.029106     -238.528731      53.067576    178.685005  \n",
       "..           ...             ...            ...           ...  \n",
       "822 -1297.338772     -457.284738  114933.497868  16408.428899  \n",
       "823 -1297.337829     -457.284738  128935.761411  17328.909825  \n",
       "824 -1297.338149     -457.284738  144169.455124  18273.599620  \n",
       "825 -1297.338591     -457.284738  160718.595128  19243.338072  \n",
       "826 -1297.339182     -457.284738  178662.863738  20238.450954  \n",
       "\n",
       "[827 rows x 16 columns]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pd.merge(dft, ani2, on=['name', 'point'])\n",
    "df = pd.merge(df, ani1x, on=['name', 'point'])\n",
    "df = pd.merge(df, cnn, on=['name', 'point'])\n",
    "df = pd.merge(df, band, on=['name', 'point'])\n",
    "df = df.merge(bobrfr, on=['name', 'point'])\n",
    "df = pd.merge(df, bobkrr, on=['name', 'point'])\n",
    "df = df.merge(bobbrr, on=['name', 'point'])\n",
    "df = df.merge(fchl, on=['name', 'point'])\n",
    "df = df.merge(ecfp, on=['name', 'point'])\n",
    "df = df.merge(mmff, on=['name', 'point'])\n",
    "df = df.merge(gaff, on=['name', 'point'])\n",
    "df"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Convert energies to kcal/mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>name</th>\n",
       "      <th>point</th>\n",
       "      <th>bond</th>\n",
       "      <th>length</th>\n",
       "      <th>energy</th>\n",
       "      <th>ani2_energy</th>\n",
       "      <th>ani1x_energy</th>\n",
       "      <th>cnn_energy</th>\n",
       "      <th>BAND_energy</th>\n",
       "      <th>bobrfr_energy</th>\n",
       "      <th>bobkrr_energy</th>\n",
       "      <th>bobbrr_energy</th>\n",
       "      <th>fchl_energy</th>\n",
       "      <th>ecfprfr_energy</th>\n",
       "      <th>mmff_energy</th>\n",
       "      <th>gaff_energy</th>\n",
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       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>0</td>\n",
       "      <td>CC</td>\n",
       "      <td>0.884600</td>\n",
       "      <td>-142663.523456</td>\n",
       "      <td>-142743.805726</td>\n",
       "      <td>-144674.671151</td>\n",
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       "      <td>-145805.999386</td>\n",
       "      <td>-145688.056229</td>\n",
       "      <td>-145720.814031</td>\n",
       "      <td>-132342.008591</td>\n",
       "      <td>-149679.037763</td>\n",
       "      <td>1830.471008</td>\n",
       "      <td>8439.631954</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>1</td>\n",
       "      <td>CC</td>\n",
       "      <td>0.984600</td>\n",
       "      <td>-143959.981551</td>\n",
       "      <td>-143986.959091</td>\n",
       "      <td>-144731.777331</td>\n",
       "      <td>-145023.471613</td>\n",
       "      <td>-1012.032471</td>\n",
       "      <td>-145806.167026</td>\n",
       "      <td>-145744.822720</td>\n",
       "      <td>-145703.944291</td>\n",
       "      <td>-141150.459694</td>\n",
       "      <td>-149679.037763</td>\n",
       "      <td>967.973391</td>\n",
       "      <td>3420.359315</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>2</td>\n",
       "      <td>CC</td>\n",
       "      <td>1.084600</td>\n",
       "      <td>-144691.158578</td>\n",
       "      <td>-144647.515479</td>\n",
       "      <td>-145089.383967</td>\n",
       "      <td>-145223.404536</td>\n",
       "      <td>-1110.447632</td>\n",
       "      <td>-145772.586215</td>\n",
       "      <td>-145758.777435</td>\n",
       "      <td>-145688.459685</td>\n",
       "      <td>-144183.649389</td>\n",
       "      <td>-149679.037763</td>\n",
       "      <td>458.862047</td>\n",
       "      <td>1548.954508</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>3</td>\n",
       "      <td>CC</td>\n",
       "      <td>1.184600</td>\n",
       "      <td>-145079.251872</td>\n",
       "      <td>-145083.943433</td>\n",
       "      <td>-145478.086107</td>\n",
       "      <td>-145460.066981</td>\n",
       "      <td>-1222.968384</td>\n",
       "      <td>-145709.134129</td>\n",
       "      <td>-145747.812524</td>\n",
       "      <td>-145674.463339</td>\n",
       "      <td>-145228.390710</td>\n",
       "      <td>-149679.037763</td>\n",
       "      <td>181.276942</td>\n",
       "      <td>641.700866</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>C6H6-C</td>\n",
       "      <td>4</td>\n",
       "      <td>CC</td>\n",
       "      <td>1.284600</td>\n",
       "      <td>-145258.108089</td>\n",
       "      <td>-145260.532287</td>\n",
       "      <td>-145644.173078</td>\n",
       "      <td>-145627.431808</td>\n",
       "      <td>-1319.632568</td>\n",
       "      <td>-145682.216433</td>\n",
       "      <td>-145722.230725</td>\n",
       "      <td>-145661.551149</td>\n",
       "      <td>-145600.461178</td>\n",
       "      <td>-149679.037763</td>\n",
       "      <td>53.067576</td>\n",
       "      <td>178.685005</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>822</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>41</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.029474</td>\n",
       "      <td>-811927.740265</td>\n",
       "      <td>-812040.223639</td>\n",
       "      <td>-814175.763741</td>\n",
       "      <td>-813955.860586</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-273900.533461</td>\n",
       "      <td>-386154.453979</td>\n",
       "      <td>-386842.013147</td>\n",
       "      <td>-814092.365351</td>\n",
       "      <td>-286950.503484</td>\n",
       "      <td>114933.497868</td>\n",
       "      <td>16408.428899</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>823</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>42</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.129568</td>\n",
       "      <td>-811926.693404</td>\n",
       "      <td>-812040.113247</td>\n",
       "      <td>-814175.739874</td>\n",
       "      <td>-813952.441473</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-273900.533461</td>\n",
       "      <td>-386154.734348</td>\n",
       "      <td>-386842.440285</td>\n",
       "      <td>-814091.773703</td>\n",
       "      <td>-286950.503484</td>\n",
       "      <td>128935.761411</td>\n",
       "      <td>17328.909825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>824</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>43</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.229550</td>\n",
       "      <td>-811925.694397</td>\n",
       "      <td>-812040.001138</td>\n",
       "      <td>-814175.670086</td>\n",
       "      <td>-813954.043753</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-273900.533461</td>\n",
       "      <td>-386154.895628</td>\n",
       "      <td>-386842.691135</td>\n",
       "      <td>-814091.974079</td>\n",
       "      <td>-286950.503484</td>\n",
       "      <td>144169.455124</td>\n",
       "      <td>18273.599620</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>825</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>44</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.329517</td>\n",
       "      <td>-811924.737342</td>\n",
       "      <td>-812039.903027</td>\n",
       "      <td>-814175.573293</td>\n",
       "      <td>-813942.945959</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-273900.533461</td>\n",
       "      <td>-386153.974031</td>\n",
       "      <td>-386841.759438</td>\n",
       "      <td>-814092.251451</td>\n",
       "      <td>-286950.503484</td>\n",
       "      <td>160718.595128</td>\n",
       "      <td>19243.338072</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>826</th>\n",
       "      <td>sucrose</td>\n",
       "      <td>45</td>\n",
       "      <td>CC</td>\n",
       "      <td>5.429500</td>\n",
       "      <td>-811923.820329</td>\n",
       "      <td>-812039.826852</td>\n",
       "      <td>-814175.513912</td>\n",
       "      <td>-813946.672430</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-273900.533461</td>\n",
       "      <td>-386152.589540</td>\n",
       "      <td>-386840.928309</td>\n",
       "      <td>-814092.622557</td>\n",
       "      <td>-286950.503484</td>\n",
       "      <td>178662.863738</td>\n",
       "      <td>20238.450954</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>827 rows × 16 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "        name  point bond    length         energy    ani2_energy  \\\n",
       "0     C6H6-C      0   CC  0.884600 -142663.523456 -142743.805726   \n",
       "1     C6H6-C      1   CC  0.984600 -143959.981551 -143986.959091   \n",
       "2     C6H6-C      2   CC  1.084600 -144691.158578 -144647.515479   \n",
       "3     C6H6-C      3   CC  1.184600 -145079.251872 -145083.943433   \n",
       "4     C6H6-C      4   CC  1.284600 -145258.108089 -145260.532287   \n",
       "..       ...    ...  ...       ...            ...            ...   \n",
       "822  sucrose     41   CC  5.029474 -811927.740265 -812040.223639   \n",
       "823  sucrose     42   CC  5.129568 -811926.693404 -812040.113247   \n",
       "824  sucrose     43   CC  5.229550 -811925.694397 -812040.001138   \n",
       "825  sucrose     44   CC  5.329517 -811924.737342 -812039.903027   \n",
       "826  sucrose     45   CC  5.429500 -811923.820329 -812039.826852   \n",
       "\n",
       "      ani1x_energy     cnn_energy  BAND_energy  bobrfr_energy  bobkrr_energy  \\\n",
       "0   -144674.671151 -144776.385309  -968.374268 -145805.999386 -145688.056229   \n",
       "1   -144731.777331 -145023.471613 -1012.032471 -145806.167026 -145744.822720   \n",
       "2   -145089.383967 -145223.404536 -1110.447632 -145772.586215 -145758.777435   \n",
       "3   -145478.086107 -145460.066981 -1222.968384 -145709.134129 -145747.812524   \n",
       "4   -145644.173078 -145627.431808 -1319.632568 -145682.216433 -145722.230725   \n",
       "..             ...            ...          ...            ...            ...   \n",
       "822 -814175.763741 -813955.860586          NaN -273900.533461 -386154.453979   \n",
       "823 -814175.739874 -813952.441473          NaN -273900.533461 -386154.734348   \n",
       "824 -814175.670086 -813954.043753          NaN -273900.533461 -386154.895628   \n",
       "825 -814175.573293 -813942.945959          NaN -273900.533461 -386153.974031   \n",
       "826 -814175.513912 -813946.672430          NaN -273900.533461 -386152.589540   \n",
       "\n",
       "     bobbrr_energy    fchl_energy  ecfprfr_energy    mmff_energy   gaff_energy  \n",
       "0   -145720.814031 -132342.008591  -149679.037763    1830.471008   8439.631954  \n",
       "1   -145703.944291 -141150.459694  -149679.037763     967.973391   3420.359315  \n",
       "2   -145688.459685 -144183.649389  -149679.037763     458.862047   1548.954508  \n",
       "3   -145674.463339 -145228.390710  -149679.037763     181.276942    641.700866  \n",
       "4   -145661.551149 -145600.461178  -149679.037763      53.067576    178.685005  \n",
       "..             ...            ...             ...            ...           ...  \n",
       "822 -386842.013147 -814092.365351  -286950.503484  114933.497868  16408.428899  \n",
       "823 -386842.440285 -814091.773703  -286950.503484  128935.761411  17328.909825  \n",
       "824 -386842.691135 -814091.974079  -286950.503484  144169.455124  18273.599620  \n",
       "825 -386841.759438 -814092.251451  -286950.503484  160718.595128  19243.338072  \n",
       "826 -386840.928309 -814092.622557  -286950.503484  178662.863738  20238.450954  \n",
       "\n",
       "[827 rows x 16 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df['energy'] = df['energy'].multiply(23) # eV to kcal/mol\n",
    "df['ani2_energy'] = df['ani2_energy'].multiply(23) # eV to kcal/mol\n",
    "df['ani1x_energy'] = df['ani1x_energy'].multiply(627.50947) # hartree to kcal/mol\n",
    "df['fchl_energy'] = df['fchl_energy'].multiply(627.50947) # hartree to kcal/mol\n",
    "df['bobrfr_energy'] = df['bobrfr_energy'].multiply(627.50947) # hartree to kcal/mol\n",
    "df['bobkrr_energy'] = df['bobkrr_energy'].multiply(627.50947) # hartree to kcal/mol\n",
    "df['bobbrr_energy'] = df['bobbrr_energy'].multiply(627.50947) # hartree to kcal/mol\n",
    "df['ecfprfr_energy'] = df['ecfprfr_energy'].multiply(627.50947) # hartree to kcal/mol\n",
    "\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "df.to_csv('data/data-all.csv', index=False)"
   ]
  }
 ],
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