matminer.datasets package

Submodules

matminer.datasets.dataframe_loader module

matminer.datasets.dataframe_loader.load_dielectric_constant(include_metadata=False)
References:
Petousis, I., Mrdjenovich, D., Ballouz, E., Liu, M., Winston, D., Chen, W., Graf, T., Schladt, T. D., Persson, K. A. & Prinz, F. B. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials. Sci. Data 4, 160134 (2017).
Args:
include_metadata (bool): whether to return cif, meta, poscar

Returns (pd.DataFrame)

matminer.datasets.dataframe_loader.load_elastic_tensor(include_metadata=False)
References:
Jong, M. De, Chen, W., Angsten, T., Jain, A., Notestine, R., Gamst, A., Sluiter, M., Ande, C. K., Zwaag, S. Van Der, Plata, J. J., Toher, C., Curtarolo, S., Ceder, G., Persson, K. and Asta, M., “Charting the complete elastic properties of inorganic crystalline compounds”, Scientific Data volume 2, Article number: 150009 (2015)
Args:
include_metadata (bool): whether to return cif, kpoint_density, poscar

Returns (pd.DataFrame)

matminer.datasets.dataframe_loader.load_flla()
References:

1) 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.

2) (raw data) 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).

Returns (pd.DataFrame)

matminer.datasets.dataframe_loader.load_piezoelectric_tensor(include_metadata=False)
References:
de Jong, M., Chen, W., Geerlings, H., Asta, M. & Persson, K. A. A database to enable discovery and design of piezoelectric materials. Sci. Data 2, 150053 (2015)
Args:
include_metadata (bool): whether to return cif, meta, poscar

Returns (pd.DataFrame)

Module contents