Accurate and Efficient Interatomic Potentials for Dislocations in InP
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866918461780787200 |
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| author | Rocke, Thomas Hudson, Thomas Beanland, Richard Kermode, James |
| author_facet | Rocke, Thomas Hudson, Thomas Beanland, Richard Kermode, James |
| contents | We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are validated in a suite of tests against RSCAN DFT, and compared with previously published potentials from literature. Our new models act as much better surrogates for DFT than the literature models: errors on partial dislocation formation energies are at most 4% for both ACE and MACE, compared with 18% for the MACE-MPA foundation model and 42-50% for earlier bespoke potentials. The bespoke MACE model achieves this accuracy while being around five times faster to evaluate than the MP0 and MPA foundation models. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_20515 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Accurate and Efficient Interatomic Potentials for Dislocations in InP Rocke, Thomas Hudson, Thomas Beanland, Richard Kermode, James Materials Science We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are validated in a suite of tests against RSCAN DFT, and compared with previously published potentials from literature. Our new models act as much better surrogates for DFT than the literature models: errors on partial dislocation formation energies are at most 4% for both ACE and MACE, compared with 18% for the MACE-MPA foundation model and 42-50% for earlier bespoke potentials. The bespoke MACE model achieves this accuracy while being around five times faster to evaluate than the MP0 and MPA foundation models. |
| title | Accurate and Efficient Interatomic Potentials for Dislocations in InP |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.20515 |