This code is the implementation of the DeepH-E3 method described in the paper General framework for E(3)-equivariant neural network representation of density functional theory …

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One of the supported DFT packages is required to obtain the dataset and calculate the overlap matrix for large-scale material systems. DeepH-pack supports DFT results made by ABACUS, …

DeepH-pack’s documentation . DeepH-pack is a package for the application of deep neural networks to the prediction of density functional theory (DFT) Hamiltonian matrices based on …

磁性超结构 不仅可以作为研究量子效应的材料平台，也有丰富的潜在应用价值。 基于 密度泛函理论 （dft）的第一性原理电子结构计算是研究材料性质的重要手段，但受限于计算成本，这些 …

2022年6月23日 · The marriage of density functional theory (DFT) and deep-learning methods has the potential to revolutionize modern computational materials science. Here we develop a …

Dih, also spelled Deeh, is a desert and corresponding community development block in Salon tehsil of Rae Bareli district, Uttar Pradesh, India. [2] It is located 22 km from Raebareli, the …

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