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Yuanyue Liu Group
Department of Mechanical Engineering
& Texas Materials Institute

Codes

EDI 

EDI (Electron Defect Interaction) is a software package to calculate electron-defect interaction and the associated properties from first principles.

CP-VASP

Patch to VASP for constant electrode potential calculation

CP-MACE

Software for machine learning force field with electrode potential

DPhon

DPhon (Decompose Phonon) is a code to analyze the contribution of different phonon mode.

BallTran

BallTran (Ballistic Transport) is a code to study the ballistic transport

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