AdsMT: Multi-modal Transformer for Predicting Global Minimum Adsorption Energy

We built three Global Minimum Adsorption Energy (GMAE) benchmark datasets named OCD-GMAE, Alloy-GMAE and FG-GMAE from OC20-Dense, Catalysis Hub, and `functional groups' (FG)-dataset datasets through strict data cleaning, and each data point represents a unique combination of catalyst surface and adsorbate. These new benchmark datasets can be beneficial for future ML study on GMAE prediction.

In addition, a similar data cleaning procedure was employed on the OC20 dataset to create a new dataset named OC20-LMAE, which comprises surface/adsorbate pairings along with their local minimum adsorption energies (LMAE). The OC20-LMAE dataset contains 363,937 data points and serves as an effective resource for model pretraining.