Notebooks associated with the publication "Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces"

Reference implentation of the Automated Small Symmetric Structure Training method

A library to calculate thermodynamic equilibria and plot phase diagrams in the (semi-)grand ensemble.

This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces"

This is the data file associated with the publication: Statistical phase evaluation approach for defect phase diagrams, Physical Review B, 111, 054117, 2025

Software developed at the Max Planck Institut für Eisenforschung

https://eisenforschung.github.io/periodic-boundary-exercise/