A system-specific MACE-sqs model trained on spin-polarized PBE DFT data for Fe-Ni SQS structures outperforms foundation models for equations of state, volumes, elastic constants and thermal expansion but all models incorrectly increase bcc-to-hcp transition pressure with Ni content.
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Can MACE Potentials Accurately Describe Magnetism and Phase Stability in Fe-Ni Alloys? A Systematic Benchmark
A system-specific MACE-sqs model trained on spin-polarized PBE DFT data for Fe-Ni SQS structures outperforms foundation models for equations of state, volumes, elastic constants and thermal expansion but all models incorrectly increase bcc-to-hcp transition pressure with Ni content.