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Relaxed thin film structures of one, two, and three magnetic 3d transition me...
The uploaded data set contains setups of all 6660 possible combinations of up to three atomic layers of 3d transition metals on six different FCC noble-metal substrates. The... -
Density of states of full and inverse Heusler magnetic alloys
The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions...