Anharmonic effects control interaction of carbynes confined in carbon nanotubes shaping their vibrational properties

Code data for https://doi.org/10.1038/s41467-025-59863-3 Content of this folder: gap_global contains training set, validation set and the global GAP potential the input file for GAP fitting is printed at the last line of the gap.xml file gap_chainz contains training set, validation set and the force refined GAP potential the input file for GAP fitting is printed at the last line of the gap.xml file eval_energy_force.py python code to evaluate energies and forces on a CC@CNT structure