A hierarchical screening protocol using PBE phase diagrams, ML interatomic potentials, and SCAN refinement reduces 894 computationally stable materials to 25 high-confidence experimental synthesis targets.
Continued challenges in high-throughput materials predictions: MatterGen predicts compounds from the training dataset
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Predicting Novel Stable Materials for Experimental Synthesis
A hierarchical screening protocol using PBE phase diagrams, ML interatomic potentials, and SCAN refinement reduces 894 computationally stable materials to 25 high-confidence experimental synthesis targets.