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cond-mat.mtrl-sci2021
LaN Structural and Topological Transitions Driven by Temperature and Pressure
Wei-Chih Chen, Chia-Min Lin, Joseph Maciejko +1
We study lanthanum mononitride LaN by first-principles calculations. The commonly reported rock-salt structure of symmetry for rare-earth monopnictides is found dynami…
cond-mat.mtrl-sci2020
Machine Learning and Evolutionary Prediction of Superhard B-C-N Compounds
Wei-Chih Chen, Joanna N. Schmidt, Da Yan +2
We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 ta…