A universal model for the formation energy prediction of inorganic compounds
arXiv preprint arXiv:2108.00349, 2021•arxiv.org
Harnessing the recent advance in data science and materials science, it is feasible today to
build predictive models for materials properties. In this study, we employ the data of high-
throughput quantum mechanics calculations based on 170,714 inorganic crystalline
compounds to train a machine learning model for formation energy prediction. Different from
the previous work, our model reaches a fairly good predictive ability (R2= 0.982 and MAE=
0.07 eVatom-1, DenseNet model) and meanwhile can be universally applied to the large …
build predictive models for materials properties. In this study, we employ the data of high-
throughput quantum mechanics calculations based on 170,714 inorganic crystalline
compounds to train a machine learning model for formation energy prediction. Different from
the previous work, our model reaches a fairly good predictive ability (R2= 0.982 and MAE=
0.07 eVatom-1, DenseNet model) and meanwhile can be universally applied to the large …
Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on 170,714 inorganic crystalline compounds to train a machine learning model for formation energy prediction. Different from the previous work, our model reaches a fairly good predictive ability (R2=0.982 and MAE=0.07 eVatom-1, DenseNet model) and meanwhile can be universally applied to the large phase space of inorganic materials. The improvement comes from several effective structure-dependent descriptors that are proposed to take the information of electronegativity and structure into account. This model can provide a useful tool to search for new materials in a vast phase space in a fast and cost-effective manner.
arxiv.org
以上显示的是最相近的搜索结果。 查看全部搜索结果