Density diversity in training data governs thermodynamic transferability of machine learning interatomic potentials
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arXiv
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| Main Authors: | Kim, Minwoo, Kim, Seungtae, Jung, Je-Yeon, Ha, Min Young, Lee, Won Bo |
|---|---|
| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | |
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