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Updated: Jan 23, 2026

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自主热力学信息的数据库生成用于机器学习的原子间潜力和的应用

Vincent G Fletcher1, Albert P Bartók1,2, Livia B Pártay3

  • 1Department of Physics, University of Warwick, Coventry, UK.

npj computational materials
|January 22, 2026
PubMed
概括

我们使用嵌套采样 (NS) 和密度函数理论 (DFT) 开发了一个自动化框架,以创建强大的机器学习原子间潜力 (MLIP) 模型,用于在极端条件下预测材料特性.

关键词:
化学 化学 化学材料科学是一种材料科学.数学和计算的数学和计算.物理 物理学 物理

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