Lv5
880 积分 2022-02-26 加入
Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for $α$-Methylene-$β$-Lactone Formation
22天前
已关闭
Multifunctional properties of manganese pnictides: A first-principles study on magneto-optics and magnetocaloric properties
22天前
已完结
Modeling the high-pressure solid and liquid phases of tin from deep potentials with ab initio accuracy
23天前
已完结
Bulk hexagonal diamond
24天前
已完结
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
27天前
已完结
Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations
28天前
已完结
Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus, and thermophysical properties of 3d, 4d, and 5d transition metals
29天前
已完结
Data-Efficient Multifidelity Training for High-Fidelity Machine Learning Interatomic Potentials
29天前
已完结
NEP89: universal neuroevolution potential for inorganic and organic materials across 89 elements
1个月前
已完结
UniFFBench: evaluating universal machine learning force fields against experimental measurements
1个月前
已完结
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