Ti3C2T2.zip

The files support the work "Unveiling the Role of Termination Groups in Stabilizing MXenes in Contact with Water". The work provides a computational analysis of the degradation processes at the interface between MXene basal planes and water using enhanced sampling ab initio molecular dynamics simulations and symbolic regression analysis. ZIP file Ti3C2T2.zip contains 3 folders: "Optimized_structures", "INCARs" and "SISSO". "Optimized_structures" folder contains 8 .cif files of Ti3C2T2 MXene surfaces with different terminations T. "INCARs" folder contains 3 INCAR files for VASP software, that were used for cell optimization, slow growth molecular dynamics and constrained molecular dynamics. Files for SISSO symbolic regression, including the dataset with physics-based descriptors, such as work function, d-band center, Ti vibration frequencies, can be found in "SISSO" folder.