Data files - Explicit pore pre-conditioning and inverse design of amorphous nanoporous carbon

These data accompany the article “Explicit pore pre-conditioning and inverse design of amorphous nanoporous carbon” by M. Alberghini, G. Pierotti, M. Amini, M. Sgroi and A. Tommasi, in preparation (2026). The data are organized in the following archives: inverse_design.zip: the four inverse-design campaigns, Q-H and Q-T targeting a 100 Å quenched molecular dynamics (QMD) structure and S-H and S-T a synthetic bimodal pore size distribution, with the harmonic (H) or the Tersoff (T) atoms potential during growth: configuration, swarm history, recovered structures and identifiability analysis. anneal.zip: the anneal of three replicates of each recovered structure and of the 100 Å QMD reference: input decks, logs, structures before and after the anneal, per-frame structural analysis, a check of the final frame and the tests which set the protocol. trajectories_*.zip: the anneal trajectories, one archive per run and one for the reference. qmd_reference.zip: the QMD reference structures, with box edges from 50 Å to 250 Å, and the input decks and logs of the 100 to 250 Å boxes. validation.zip: the scripts comparing the nanocarbon post-processing with PoreBlazer, OVITO, MDAnalysis and R.I.N.G.S., with the outputs of these tools for the 50 Å and 100 Å frames. The README describes each archive and maps the files to the quantities reported in the associated article. The scripts and notebooks of the record run on nanocarbon 1.0.0, which is not part of the record and is distributed from the Python Package Index (pip install nanocarbon==1.0.0) and as the v1.0.0 release of https://github.com/Gemmate-Technologies/nanocarbon. Both keep every release available, so that the record can be used with version 1.0.0 whatever changes later releases introduce. The data (structures, trajectories, logs, input decks and submission scripts, tables and arrays) are released under the Creative Commons Attribution 4.0 International license (CC BY 4.0), copyright (c) 2026 Gemmate Technologies s.r.l. and University of Turin; the QMD reference structures were produced at the University of Turin. The Python scripts and notebooks (anneal/analyze_anneal.py, anneal/convert_to_atomic.py, anneal/check_final_frame.ipynb, inverse_design/*/calibrate_config_final_*.py, inverse_design/identifiability/pso_analysis.ipynb and the files in validation/scripts/) are released under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International license (CC BY-NC-SA 4.0), copyright (c) 2026 Gemmate Technologies s.r.l.; for commercial use, contact Gemmate Technologies. Each script, notebook and input deck states its licence in an SPDX header.