2 papers
cond-mat.mtrl-sci2019
PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis
Scott Fredericks, Kevin Parrish, Dean Sayre +1
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecula…
cond-mat.mtrl-sci2018
First-principles investigation of Sc-III/IV under High Pressure
Shengcai Zhu, Xiao-Zhi Yan, Scott Fredericks +2
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elem…