Fig. 11: Comparison of ML model and the δρ ML model by analyzing errors in the electrostatic energy field, for the CrFeCoNi system.
From: Electronic structure prediction of medium and high entropy alloys across composition space
a Electrostatic energy field \({\mathcal{E}}=(\rho +b)\phi\) for the KS-DFT calculation. Here ρ is the electron density, b denotes the nuclear pseudo charge field and ϕ is the electrostatic potential that includes electron-electron, electron-nucleus and nucleus-nucleus interactions. b The errors in the calculated electrostatic energy predicted field obtained through the (ρ-based) ML model. c The errors in the calculated electrostatic energy predicted field obtained through the δρ ML model. Most errors are seen to be concentrated around the atomic nuclei and are significantly reduced in the case of the δρ ML model. ML predictions are carried out using the AL2 model.
