Rational design of nanoscale stabilized oxide catalysts for OER with OC22

Repository release corresponding to the paper titled "Rational design of nanoscale stabilized oxide catalysts
for OER with OC22"

The dataset with the features that ML needed and the pre-trained paremeters

put the dataset under the ocp/slab_prediction/datasetss
put .pt file under the ocp/slab_prediction/prediction

Common slab info

Surfaces_database

Update README.md

A demo dataset with all teminations from 5 bulks

The lmdb documents contain all terminations created from 5 demo bulks and stored the information as below:

1. ASE geometry info
2. tags, fixed
3. bulk formula, energy, entry_id
4. slab unrelaxed energy, relaxed energy, slab formula