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  • abICS

abICS

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Software framework for training a machine learning model to reproduce first-principles energies and then using the model to perform configurational sampling in disordered systems. It has been developed with an emphasis on multi-component solid-state systems such as metal and oxide alloys. At present, Quantum Espresso, VASP and OpenMX can be used as first-principles energy calculators, and aenet can be used to construct neural network potentials.

Equilibrium/nonequilibrium electrochemistry of disordered solid-state interfaces

Shusuke KASAMATSU

ISSP Activity Report 2023, p. 81

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