Dataset for paper "Illustrating Extreme Negative Linear Compressibility in Thermosalient Molecular Crystals"

gen2_9.model is a deployed MACE model. gen2_train.extxyz is the dataset containing 1,805 structures (three crystal forms) of N-2-Propylidene-4-hydroxybenzohydrazide, mostly unit cells but also some 2x2x1 supercells. These were created using molecular dynamics (MD) simulations under different temperatures and pressures. The dataset was used to train the model and is based on DFT calculations performed using the Vienna Ab-Initio Simulation Package, VASP 6.3.0, employing the r2SCAN exchange-correlation functional. (Note: Energy, forces, and stress have a prefix REF required by MACE for training.) Similarly, gen2_test.extxyz is the dataset containing 200 structures (under the same conditions and DFT settings as the training set) used to test the models after training. train.sh is the training script with all the hyperparameters used to create the model. For the Quasi-Harmonic Approximation (QHA), to run or reproduce the Gibbs free energy calculations as described in the paper: 1.cif is the XRD structure file of form 1. P_minimisation.py is the script used to create the structures for the energy-volume curve for the QHA calculations. freeE.py calculates the thermal properties in the Harmonic Approximation (HA) of the above-generated structures. pressure_structures_QHA.zip contains all the structures at different pressures calculated using QHA. The structures are numbered in order of increasing pressure and the pressure is the last number (in front of GPA) but with the decimal point after the first number (example: 1_f1_p005GPa.cif -> 0.05 GPa, 9_f1_tilt_p11GPa.cif -> 1.1 GPa ) The version of all necessary packages is as follows: - ase 3.24.0 - mace-torch 0.3.10 - python 3.13.2 - phonopy 2.37.0 - torch-dftd 0.5.1