A hybrid DFT and machine-learned potential approach produces predominance diagrams for binary and 48 ternary metal phosphosulfide compounds, showing agreement with experiments and identifying synthesis windows where some metastable phases become stable.
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Rapid estimation of synthesizability windows of inorganic materials from first principles
A hybrid DFT and machine-learned potential approach produces predominance diagrams for binary and 48 ternary metal phosphosulfide compounds, showing agreement with experiments and identifying synthesis windows where some metastable phases become stable.