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.

Options

Input column: Input Maestro column
Input column: Input Maestro column
Distance cutoff: The cutoff for descriptors (in Angstrom).
Lattice feature: Lattice features to compute.
Host: Run the driver job on the indicated host entry%%00010
Order-dependent cation list:

Input Ports

: Maestro format

Output Ports

: Extracted properties
: No description for this port available.

Nodes

Table Viewer5 ×
Extract Properties2 ×
String Configuration2 ×
Transpose2 ×
Chemistry External Tool1 ×
Show all 17 nodes

Extensions

FeatureKNIME Base nodes
FeatureKNIME Quick Forms
FeatureSchrödinger Extensions for KNIME