机器学习
Recent advances and applications of machine learning in solid-state materials science
第一性原理计算
Electronic-structure methods for materials design
Ab initio molecular dynamics: Concepts, recent developments, and future trends
Discovering and understanding materials through computation
Metadynamics
Using metadynamics to explore complex free-energy landscapes
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
地球化学与元素分配
CALYPSO晶体结构预测
CALYPSO: A method for crystal structure prediction
Interface structure prediction via CALYPSO method