Repository for tools and code for "Screening of bimetallic electrocatalysts for water purification with machine learning". All code used to generate volcano maps and the data used to create selectivity maps are derived from:
https://github.com/goldsmith-lab/ptru-alloy-no3rr-activity
and the following manuscript:
Wang, Z., Young, S. D., Goldsmith, B. R., & Singh, N. (2021). Supporting Information: Increasing electrocatalytic nitrate reduction activity by controlling adsorption through PtRu alloying. Journal of Catalysis, 395, 143–154. https://doi.org/10.1016/j.jcat.2020.12.031
The lmdb_generator.py module is derived from:
https://github.com/Open-Catalyst-Project/ocp
and the following manuscript:
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., & Ulissi, Z. (2021). Open Catalyst 2020 (OC20) Dataset and Community Challenges. ACS Catalysis, 11(10), 6059–6072. https://doi.org/10.1021/acscatal.0c04525
In order to use the lmdb_generator.py module, you must install OCP. Follow the instructions here: