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README.md

phystone

Computational Alchemy for high-throughput screening of catalysts.

Installation

pip install git+https://github.com/chaszg/phystone.git

Examples

Interact with example notebooks:

Binding Energy Predictions: CO on Pd: Binder

Binding Energy Predictions: OH on Pt: Binder

Energy Barrier Predictions: CH4 Dehydrogenation on Pt: Binder

References

  1. 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.
  2. 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.

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Computational Alchemy for catalyst screening

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