Note that a LCE typically fits the E KRA that is obtained from NEB calculations. Therefore, the ∆E end term in Eq. 8 can be computed either from CMC (e.g., by interfacing other codes, such as "CASM" ) or by fitting a separate LCE model. kMCpy has the flexibility to adopt either approaches to determine E end . In case a LCE is used for fitting E end also, then the E end data extracted from NEB calculations is used as an input for the fitting process.