This is the data repository to the publication 'Zeo-1: A Computational Data Set of Zeolite Structures' by L. Komissarov and T. Verstraelen.

Repository contents:

* `npz/` -- holds all zeolite optimization trajectories in the Numpy npz format (v. 1.20.1)
* `sha1/` -- holds SHA-1 hash sums for each file in the `npz/` directory
* `check_hash.py` -- Python script that verifies the integrity of each npz file
* `plots.py` -- interactive plotting tool for quick visualization of system energies, max atomic gradients and cell volumes along a trajectory
* `npz2xyz.py` -- Python script for the conversion of npz files to trajectories in the xyz format
* `run_GO.ams` -- example script for the optimization of one geometry with AMS. Will calculate all properties that are present in the data set for the given geometry. Expects the geometry to be stored in `./geo.xyz`

Valid NPZ keys are numbers, xyz, lattice, energy, gradients, stress, charges.

For additional information, please refer to the publication.