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Phonon Dielectric Materials Project Data
Version 2 2018-10-17, 21:41
Version 1 2018-10-17, 21:11
dataset
posted on 2018-10-17, 21:41 authored by Guido Petretto, Shyam Dwaraknath, Henrique P.C. Miranda, Donald Winston, Matteo Giantomassi, Michiel J. van
Setten, Xavier Gonze, Kristin Persson, Geoffroy Hautier, Gian-Marco Rignanese, Hacking MaterialsHacking MaterialsPhonon (lattice/atoms vibrations) and dielectric properties of 1296 compounds computed via ABINIT software package in the harmonic approximation based on density functional perturbation theory.
Available as
Monty Encoder encoded JSON and as CSV. Recommended access method is with
the matminer Python package using the datasets module.
Note:
* Only one of the three targets should be used in a ML training setting to prevent data leakage.* For training, retrieval of formulas and structures via mpids can be done hence the usage of composition and structure featurizers is recommended.
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
rather than or in addition to this page.
Dataset described in:
Petretto, G. et al. High-throughput density functional perturbation theory phonons for inorganic materials. Sci. Data 5:180065 doi: 10.1038/sdata.2018.65 (2018).
Dataset modified from files available on Figshare (see references 3-4):
Petretto, G. et al. High-throughput density functional perturbation theory phonons for inorganic materials. Sci. Data 5:180065 doi: 10.1038/sdata.2018.65 (2018).