Module: xsprint
| Description | Usage |
|---|---|
| an implementation of the xSPRINT (eXtended SPRINT) CV | |
| Authors: Rangsiman Ketkaew |   |
Details
This module contains an implementation of the xSPRINT (eXtended Social PeRmutation INvarianT) coordinates introduced by Ketkaew, Creazzo, and Luber in the paper cited below. xSPRINT extends the original SPRINT coordinates by incorporating structural information from multiple spherical shells around each atom. This allows the descriptor to capture long-range environment effects that standard SPRINT misses when atoms involved in a reaction are separated by several coordination shells. The implementation computes per-shell SPRINT coordinates and combining them with distance-weighted normalization.
Actions
The following actions are part of this module
| Name | Description | Tags |
|---|---|---|
| XSPRINT | Calculate eXtended SPRINT (xSPRINT) topological variables from adjacency matrices over multiple shells. | MATRIXF |
References
More information about this module is available in the following articles: