Are STAM MOFs overlooked as promising water-stable adsorbents? Elucidating their physical and hydrolytic properties using Machine-Learned Potentials.

This repository contains data for QHA calculations and MLP-MD simulations of STAM MOFs. Some previous dataset are available in the previous version STAM-v1.zip. In this new version, the additional dataset contains: 1. MLP-QHA-PhysicalProperties contains the trained MLP model and the cifs of the pristine and defective STAMs and HKUST-1 without water. 2. MLP-NEB contains the trained MLP model and initial and final states of the structures used in analysis of mechanism 3. MLP-MD contains the trained MLP model and structures used in MLP-MD simulations 4. MLP-GCMC contains the trained MLP model and structures used in MLP-GCMC simulations