Dataset for the article: Electron Force Field for Radiation Chemistry? A Critical Assessment of a Low-Cost Approach

____________________Dataset for the article: Electron Force Field for Radiation Chemistry? A Critical Assessment of a Low-Cost Approach____________________ Last updated: 2026-05-25DOI: 10.5281/zenodo.20333395 ______Contact______* Petr Slavíček* [e-mail]* [phone]* ORCID: 0000-0002-5358-5538* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague* Technická 5, 166 28, Prague 6, Czech Republic ______Data manager or custodian______* Tomáš Ovad* [e-mail]* [phone]* ORCID: 0000-0001-6196-184X* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague* Technická 5, 166 28, Prague 6, Czech Republic ______Licence______*Dataset for the article: Electron Force Field for Radiation Chemistry? A Critical Assessment of a Low-Cost Approach by Tomáš Ovad is licensed under CC BY 4.0*licence information: https://creativecommons.org/licenses/by/4.0/------------------------------------------------------------------------------------------------______About the dataset______Electron force field is a pragmatic approach to molecular dynamics with explicit electrons, which has been previously applied to study extreme states of matter. Here, we perform a critical benchmark of the method in the context of radiation chemistry. This dataset contains geometries and input files used for basic calculations (geometry optimizations, potential energy scans, ionization energies) and for three case studies focused on radiation chemistry (electronic stopping power of water and diamonds, proton-induced dynamics in water monomer, single and double valence ionization of a water dimer). The dataset also contains Python scripts used for the analysis of the data, and for the creation of some additional input files (see below). ______Methods of data collection______Calculations at the eFF level were launch using the code by Julius Su, except for the calculations within the eFF-ECP modification, performed in the LAMMPS package. For ab initio electronic structure calculations, Gaussian G09.D01 and BAGEL were also used. ______Methods of data processing______The raw input files (.cfg, .json, .com) are plain text files and do not require any processing. The files containing geometries (.cfg.restart) are used to create additional input files (.cfg), using the create_cfg_file.py script, which is a part of the dataset. Finally, several Python scripts were used to analyze the output files. ------------------------------------------------------------------------------------------------______File name structure_____The names of the files with geometries specify the number of molecules in a water cluster ("monomer", "50 molecules", etc.), or the number of carbon atoms in a nanodiamond ("C142", etc.), and, if needed, the number of configurations included ("154 samples", etc.). The names of the input files (.cfg, .json, .com) describe the calculation. ______File formats______* cfg.restart = ASCII file with input geometries* cfg = ASCII input file for eFF1 or eFF2 calculations* json = ASCII input file for BAGEL* com = ASCII input file for Gaussian* data.X, i.X = pairs of input files for LAMMPS* py = Python script ______SW necessary to open files______* All the files in the dataset can be opened with any text reading software, e.g., Notepad. ______Units and abbreviations______* Geometries for eFF calculations (.cfg, .cfg.restart) are given in the Bohr units.* Geometries for Bagel (.json) and Gaussian (.com) are given in Angstrom units. ------------------------------------------------------------------------------------------------______Dataset structure and List of files______ +--- Dimer_valence_ionization| +--- Double_HOMO_HOMO| | +--- Double_HOMO_HOMO.zip| +--- Single_HOMO| | +--- Single_HOMO.zip| +--- Single_LOWER| | +--- Single_LOWER.zip+--- Optimizations| +--- C142-eFF1.cfg| +--- C142-eFF2.cfg| +--- data.C142-eFF-ECP| +--- data.water-eFF-ECP| +--- in.C142-eFF-ECP| +--- in.water-eFF-ECP| +--- water-eFF1.cfg| +--- water-eFF2.cfg+--- Proton_monomer_collisions| +--- monomer_1176samples.cfg.restart| +--- monomer_1176samples_nucoptimized.cfg.restart+--- Scans| +--- Dimer| | +--- ccsd_t_input_files.zip| | +--- eFF2_input_files.zip| +--- Monomer| | +--- eFF2_input_files.zip| | +--- MRCI_input_files.zip+--- Scripts| +--- analyze_dimer_double_ionization.py| +--- analyze_dimer_single_ionization.py| +--- analyze_proton_monomer_collisions.py| +--- analyze_stopping_power.py| +--- calculate_density.py| +--- create_cfg_file.py+--- Stopping_power| +--- 50molecules_150geoms.cfg.restart+--- Supplementary_information| +--- Ionization_energies| | +--- Correlation_diagram| | | +--- corr_diagram_input_files.zip| | +--- Solvent_effects| | | +--- 100.cfg| | | +--- 150.cfg| | | +--- dimer.cfg| | | +--- monomer.cfg| +--- Proton_monomer_collisions_tests| | +--- monomer_1176samples.cfg.restart| | +--- monomer_1176samples_nucoptimized.cfg.restart| +--- Stopping_power_tests| | +--- Electron_radius_relaxation| | | +--- v_80_au.cfg| | | +--- v_8_au.cfg| | +--- Geometries| | | +--- Nanodiamond| | | | +--- C142_154samples.cfg.restart| | | | +--- C165_154samples.cfg.restart| | | | +--- C84_154samples.cfg.restart| | | +--- Water| | | | +--- 100molecules_150samples.cfg.restart| | | | +--- 100molecules_250samples.cfg.restart| | | | +--- 20molecules_200samples.cfg.restart| | | | +--- 20molecules_250samples.cfg.restart| | | | +--- 30molecules_200samples.cfg.restart| | | | +--- 30molecules_250samples.cfg.restart| | | | +--- 40molecules_200samples.cfg.restart| | | | +--- 40molecules_250samples.cfg.restart| | | | +--- 50molecules_10samples.cfg.restart| | | | +--- 50molecules_10samples_nucoptimized.cfg.restart| | | | +--- 50molecules_150geoms.cfg.restart| | | | +--- 50molecules_150samples_nucoptimized.cfg.restart| | | | +--- 50molecules_250samples.cfg.restart| | | | +--- 75molecules_150samples.cfg.restart| | | | +--- 75molecules_250samples.cfg.restart