随着数据科学和材料科学的进步,人们如今可构建出较为准确的人工智能模型,用于材料性质预测.本文中,我们以170,714个无机晶体化合物的高通量第一性原理计算数据集为基础,训练得到了可精确预测无机化合物形成能的机器学习模型.相比于同...随着数据科学和材料科学的进步,人们如今可构建出较为准确的人工智能模型,用于材料性质预测.本文中,我们以170,714个无机晶体化合物的高通量第一性原理计算数据集为基础,训练得到了可精确预测无机化合物形成能的机器学习模型.相比于同类工作,本项研究以超大数据集为出发点,构建出无机晶体形成能的高精度泛化模型,可外推至广阔相空间,其中的Dense Net神经网络模型精度可以达到R^(2)=0.982和平均绝对误差(MAE)=0.072 eV atom^(-1).上述模型精度的提升源自一系列新型特征描述符,这些描述符可有效提取出原子与领域原子间的电负性和局域结构等信息,从而精确捕捉到原子间的相互作用.本文为新材料搜索提供了一种高效、低成本的结合能预测手段.展开更多
A novel coordination polymer [Ni(PDC)(H2O)2] was synthesized under solvothermal conditions and characterized by means of singlecrystal X-ray diffraction(XRD) analysis,elemental analysis,IR analysis,TG(analysis.)...A novel coordination polymer [Ni(PDC)(H2O)2] was synthesized under solvothermal conditions and characterized by means of singlecrystal X-ray diffraction(XRD) analysis,elemental analysis,IR analysis,TG(analysis.) Crystal data for(C7H7NO6Ni) were obtained,(i.e.,) monoclinic(P21/c(No.14),)(a=)(0.720 2(3)) nm,b=0.917 2(4) nm,c=0.128 79(4) nm,β=90.46(3)°,Z=4.The compound was a 2D layered coordination polymer with helical chains.In the compound,there are two helical Ni-O-C and Ni-pdc chains in one layer,and the opposite orientation of the helical chains in the adjacent layers.The layers are connected via hydrogen bonds into 3D supramolecular framework.展开更多
基金the financial support from the Chinese Academy of Sciences(CAS-WX2021PY-0102,ZDBS-LY-SLH007,and XDB33020000)。
文摘随着数据科学和材料科学的进步,人们如今可构建出较为准确的人工智能模型,用于材料性质预测.本文中,我们以170,714个无机晶体化合物的高通量第一性原理计算数据集为基础,训练得到了可精确预测无机化合物形成能的机器学习模型.相比于同类工作,本项研究以超大数据集为出发点,构建出无机晶体形成能的高精度泛化模型,可外推至广阔相空间,其中的Dense Net神经网络模型精度可以达到R^(2)=0.982和平均绝对误差(MAE)=0.072 eV atom^(-1).上述模型精度的提升源自一系列新型特征描述符,这些描述符可有效提取出原子与领域原子间的电负性和局域结构等信息,从而精确捕捉到原子间的相互作用.本文为新材料搜索提供了一种高效、低成本的结合能预测手段.
文摘A novel coordination polymer [Ni(PDC)(H2O)2] was synthesized under solvothermal conditions and characterized by means of singlecrystal X-ray diffraction(XRD) analysis,elemental analysis,IR analysis,TG(analysis.) Crystal data for(C7H7NO6Ni) were obtained,(i.e.,) monoclinic(P21/c(No.14),)(a=)(0.720 2(3)) nm,b=0.917 2(4) nm,c=0.128 79(4) nm,β=90.46(3)°,Z=4.The compound was a 2D layered coordination polymer with helical chains.In the compound,there are two helical Ni-O-C and Ni-pdc chains in one layer,and the opposite orientation of the helical chains in the adjacent layers.The layers are connected via hydrogen bonds into 3D supramolecular framework.