Jonathan Schmidt,
Noah Hoffmann,
Hai-Chen Wang,
Pedro Borlido,
Pedro J. M. A. Carriço,
Tiago F. T. Cerqueira,
Silvana Botti,
Miguel A. L. Marques,
Version 0 of Colab Fit Dataset published 2024 via ColabFit
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PBE, PBEsol and SCAN methods. This dataset represents the geometry optimization paths for 3D crystal structures from Alexandria calculated using PBE methods.