Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models
Sampling high-coverage configurations and predicting adsorbate-adsorbate interactions on surfaces are highly relevant to understand realistic interfaces in heterogeneous catalysis. However, the combinatorial explosion in the number of adsorbate configurations among diverse site environments presents...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/182173 |