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 calcations/MLP-MD simulations of STAM MOFs. 

1. The 'QHA-Calculations' folder contains the scripts/results obtained from QHA calculations. The subfolders within are organized as follows:

- 'CIF-structures' contain the optimized geometries of STAMs that were then used for DFTPT calculations

- 'INCAR_Configurations' contain the input parameters for VASP; including the ones used for geometry optimized (INCAR.OPT) and DFTPT (INCAR.DFTPT). The KPOINTS contains the kpoint-mesh (just the gamma point)

- 'QHA_results' contains the raw outputs from QHA calculations using phonopy (see subfolder CpData, BulkModulusData), the processed data for reference is provided in the csv files (Cp.csv, BulkModulus.csv)

2. The 'StructureSnapshots' folder contains the contain the structures used in illustrations:

- 'WaterClusters' contains the geometry of water clusters taken from 1ns MLP-MD simulation of water-sovlated STAM (Figure 4)

- 'STAM1-paddlewheels' contains the .VESTA files of the defective and stable paddlewheel obtained from the final snapshot of water-solvated STAM-1 (Figure 4) from 1 ns MLP-MD simulations

- 'DFT-Optimized' contains the optimized geometeries (without water) of the STAMs (shown in Figure S1)

3. The 'EnergyAndAngularData' folder contains a compressed csv-file "Ewc_Angle_inTriangular_HexagonalPores.csv";

  - This file contains raw data used to analyze distribution of relative water energy (e.g. Figure 5b) and angular information (Figure 5a):

- The relative potential energy of water clusters at each position in STAMs (denoted DeltaEwc, the column name in file is 'PotEner_Norm'). This is the data used to plot the 2D-histogram distributions of Delta_Ewc in the STAMs in (e.g. Figure 3b and 5b) . 

- Also the deviation in ange (denoted Delta_theta, referred to as 'stdAngle') is also used to plot the 2D-histogram distribution of Delta_Angle plots (e.g. Figure 4c and 5a). 

4. The 'WaterDiffusivity' folder contains 'water-diffusivity.csv', which has the raw data collected from diffusion studies in STAM, namely

- Water MSD (Ang^2) curves obtained from the mean MSD values over five 200 ps trajectories (200,000 points, sampled every 1fs).

- The MSD curves are shown separately for water in the hexagonal/triangular channels.

- The calculated diffusion coefficients (Dc in 10^-10 m^2/s) and the R-square of linear fit is also provided.