Dataset and pretrained MLIP for thermosalient molecular crystal N‑2-Propylidene-4hydroxybenzohydrazide

model is a deployed NequIP model in the TorchScript format.

dataset.extxyz is the dataset containing 1507 structures (three forms and isolated molecules) of N-2-Propylidene-4hydroxybenzohydrazid. The dataset was used to train the model. The dataset is based on DFT calculations that have been performed using Vienna ab-initio simulation package, VASP.6.3.0 employing r2SCAN exchange-correlation functional.

training_script_and_model_parameters.yaml is the training script with all the hyperparameters used to create the model.

ssneb_transition_path_structures.zip is a directory containing 28 structures of the transition path calculated in ssneb, from structure 0 (form I) to structure 27 (form III)

The version of all necessary packages:

- ase                           3.22.1

- nequip                    0.5.5

- python                    3.10.4