DFT Databases and Fine-tuned Machine Learning Interatomic Potentials for (MoTaNbWV)S2 System

This repository presents the two databases presented in the article "Fine-tuning of universal machine-learning interatomic potentials for 2D high-entropy alloys". It contains : Database 1.zip : Database contains DFT calculation details (INCAR, POSCAR, KPOINTS, OUTCAR and slurm.out file) of 150 structures in Database 1. Database 2.zip : Database contains DFT calculation details of 80 structures in Database 2. Database 3.zip : Database contains DFT calculation details of 126 structures in Database 3. Database_MoTa_50random.zip : Database contains DFT calculation details of 50 structures in random database. Database_MoTa_130enumeration.zip : Database contains DFT calculation details of 130 structures in enumerated database. Fine-tuned Models.zip : Database contains all the 16 multi-component fine-tuned models.