Exploring elastic properties of molecular crystals with universal machine learning interatomic potentials
We benchmarked existing and newly trained universal machine learning interatomic potentials for modeling molecular crystals, particularly their elastic properties. We found that potentials trained on the SPICE dataset provide reasonable predictions of the elastic properties of molecular crystals tha...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-06-01
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| Series: | Materials & Design |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127525004678 |
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