Computational Alchemy for high-throughput screening of catalysts.
pip install git+https://github.com/chaszg/phystone.git
Interact with example notebooks:
Binding Energy Predictions: CO on Pd:
Binding Energy Predictions: OH on Pt:
Energy Barrier Predictions: CH4 Dehydrogenation on Pt:
- Karthikeyan Saravanan, John R. Kitchin, O. Anatole von Lilienfeld, John A. Keith. Alchemical Predictions for Computational Catalysis: Potential and Limitations. The Journal of Physical Chemistry Letters 8, 5002–5007 American Chemical Society (ACS), 2017.
- Charles D. Griego, Karthikeyan Saravanan, John A. Keith. Benchmarking Computational Alchemy for Carbide Nitride, and Oxide Catalysts. Advanced Theory and Simulations 2, 1800142 Wiley, 2018.