Author

Han Wang

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Preprint Jul 2026

dpti: An Automated Thermodynamic Integration Workflow for Phase Diagram Calculations with Machine Learning Interatomic Potentials

dpti, an open-source Python package that automates TI workflows for phase diagram calculations with MLIPs, and provides a useful tool for automated phase diagram calculations of materials modeled by MLIPs.

Fengbo Yuan, Xin Zhong, Donghao Zheng et al. · 0 citations