Neutron and X-ray Diffraction Reveal the Limits of Long-Range Machine Learning Potentials for Medium-Range Order in Silica Glass
中子和X射线衍射揭示了长程机器学习势在二氧化硅玻璃中程秩序的局限性
机构 * Department of Material Design and Innovation, University at Buffalo(材料设计与创新系,布法罗大学) ; NVIDIA Corp.(NVIDIA公司) ; X-ray Science Division, Advanced Photon Source, Argonne National Laboratory(先进光子源X射线科学部,阿贡国家实验室)
AI总结 研究通过中子和X射线衍射结合分子动力学模拟,发现长程机器学习势在预测二氧化硅玻璃中程秩序时仍存在不足,需更精确的训练数据和采样策略。
Comments 19 pages, 9 figures