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FLLA Data
Version 2 2018-10-09, 18:51
Version 1 2018-09-27, 18:03
dataset
posted on 2018-10-09, 18:51 authored by Felix
A. Faber, Alexander Lindmaa, Anatole Von lilienfeldAnatole Von lilienfeld, Rickard Armiento, Hacking MaterialsHacking MaterialsCrystal structures dataset. Available in a Monty Encoder encoded JSON file and CSV. Recommended access method is through the matminer Python package using the datasets module.
Note on citations: If you found this dataset useful and would like to
cite it in your work, please be sure to cite its original sources below
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Data representation described in the following:
F. Faber, A. Lindmaa, O.A. von Lilienfeld, R. Armiento, "Crystal structure representations for machine learning models of formation energies", Int. J. Quantum Chem. 115 (2015) 1094–1101. doi:10.1002/qua.24917.
Raw data sourced from the Materials Project:
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G. & Persson, K. A. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater. 1, 11002 (2013).