Periodic descriptors

Periodic descriptors:
Generate of descriptors that can be used in a machine learning model to predict bulk properties such as ionic conductivity, band gap, bulk modulus, formation energy etc.
The descriptors are defined in the supplementary material to the paper Sendek, A. D.; Yang, Q.; Cubuk, E. D.; Duerloo, K-A. N.; Cui, Y.; Reed, E. J, "Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials", Energy Environ. Sci., 2016, DOI: 10.1039/c6ee02697d.

Input ports

1. Type: Table
   Input data table containing molecules in Maestro format
   Maestro format

Output ports

1. Type: Table
   Periodic descriptors
   Extracted properties
2. Type: Table
   Port 2