An adaptive fine-tuning workflow for foundation-model MLIPs enables efficient CSP in the CaFeNi ternary, reproducing the low-pressure hull and predicting a new phase Ca6FeNi stable above 100 GPa.
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Adaptive fine-tuning of foundation models for crystal structure prediction: Discovery of high-pressure phases in the CaFeNi system
An adaptive fine-tuning workflow for foundation-model MLIPs enables efficient CSP in the CaFeNi ternary, reproducing the low-pressure hull and predicting a new phase Ca6FeNi stable above 100 GPa.