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\n\t\n\t\timport pandas as pd\n\t\tdata = pd.read_csv('Raw_Data.csv')\n\t
\n
\n\nYou can prepare a list of all geometries in the following way:\n\n\n\t\n with open('ALL_GEOMETRIES.txt') as f:\n raw_string = f.read()\n \n molecules = [mol.split('\\n') for mol in raw_string.split('\\n\\n')]\n\t
\n
\n\nThe ReadMe file contains descriptions of all data fields found in Raw_Data.csv. All energies are given in Hartrees, and all geometries are given in Angströms.\n\n