Supporting data + scripts for the paper:
“Search for active and inactive ion insertion sites in organic crystalline materials”
Chemical Science (2026), DOI: 10.1039/D5SC07602A
This repository accompanies the workflow/algorithms introduced in the paper:
- ELIISE — Efficient Location of Ion Insertion Sites from Extrema in electrostatic local potential and charge density
- ERIN — ElectRostatic InsertioN, an iterative electrostatic-potential–guided insertion strategy
- SIIE — Simultaneous Ion Insertion and Evaluation (insert ions simultaneously and evaluate candidate configurations)
Folders correspond to the labeled systems used in the manuscript to support validate out methods.
Li2BDC/Li2BPDC/Li2Mg-p-DHT/Li2NDC/Li4BDC/Li4NDC/Na2BQ/Na2C6O6/Na4C6O6/other_systems/— additional organic systems taken from ICSD or CCDC databases
Each system folder contains the inputs/outputs and analysis scripts used to locate and validate ion insertion sites (e.g., structure files plus electrostatic potential / charge-density–based artifacts and the corresponding post-processing).
Note: This repository is intended as research support material (data + scripts), not as a polished, pip-installable software package.