Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects
具有点缺陷的无机固体加速结构弛豫的约束扩散
机构 * University of Virginia(弗吉尼亚大学)
AI总结 本文提出了一种约束扩散模型,用于高效模拟具有点缺陷的无机固体结构弛豫,提升第一性原理模拟的效率和准确性。
Comments Appeared in the NeurIPS 2025 Workshop on AI for Accelerated Material Design (AI4Mat)