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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Accesso online: | https://arxiv.org/abs/2509.10293 |
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| _version_ | 1866911151411953664 |
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| author | Wang, Yinan Wang, Xiaoyang Wang, Zhenyu Wu, Jing Lv, Jian Wang, Han |
| author_facet | Wang, Yinan Wang, Xiaoyang Wang, Zhenyu Wu, Jing Lv, Jian Wang, Han |
| contents | High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded stress accuracy at tens to hundreds of gigapascals and sparse coverage of pressure-stabilized stoichiometries and dense coordination motifs. Here, we introduce OpenCSP, a machine learning framework for CSP tasks spanning ambient to high-pressure conditions. This framework comprises an open-source pressure-resolved dataset alongside a suite of publicly available atomistic models that are jointly optimized for accuracy in energy, force, and stress predictions. The dataset is constructed via randomized high-pressure sampling and iteratively refined through an uncertainty-guided concurrent learning strategy, which enriches underrepresented compression regimes while suppressing redundant DFT labeling. Despite employing a training corpus one to two orders of magnitude smaller than those of leading large models, OpenCSP achieves comparable or superior performance in high-pressure enthalpy ranking and stability prediction. Across benchmark CSP tasks spanning a wide pressure window, our models match or surpass MACE-MPA-0, MatterSim v1 5M, and GRACE-2L-OAM, with the largest gains observed at elevated pressures. These results demonstrate that targeted, pressure-aware data acquisition coupled with scalable architectures enables data-efficient, high-fidelity CSP, paving the way for autonomous materials discovery under ambient and extreme conditions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_10293 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | OpenCSP: A Deep Learning Framework for Crystal Structure Prediction from Ambient to High Pressure Wang, Yinan Wang, Xiaoyang Wang, Zhenyu Wu, Jing Lv, Jian Wang, Han Materials Science High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded stress accuracy at tens to hundreds of gigapascals and sparse coverage of pressure-stabilized stoichiometries and dense coordination motifs. Here, we introduce OpenCSP, a machine learning framework for CSP tasks spanning ambient to high-pressure conditions. This framework comprises an open-source pressure-resolved dataset alongside a suite of publicly available atomistic models that are jointly optimized for accuracy in energy, force, and stress predictions. The dataset is constructed via randomized high-pressure sampling and iteratively refined through an uncertainty-guided concurrent learning strategy, which enriches underrepresented compression regimes while suppressing redundant DFT labeling. Despite employing a training corpus one to two orders of magnitude smaller than those of leading large models, OpenCSP achieves comparable or superior performance in high-pressure enthalpy ranking and stability prediction. Across benchmark CSP tasks spanning a wide pressure window, our models match or surpass MACE-MPA-0, MatterSim v1 5M, and GRACE-2L-OAM, with the largest gains observed at elevated pressures. These results demonstrate that targeted, pressure-aware data acquisition coupled with scalable architectures enables data-efficient, high-fidelity CSP, paving the way for autonomous materials discovery under ambient and extreme conditions. |
| title | OpenCSP: A Deep Learning Framework for Crystal Structure Prediction from Ambient to High Pressure |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.10293 |