47 citations · 90 across the 3 of their papers we have counts for
3 papers
StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies
Jason J. Maldonis, Zhongnan Xu, Zhewen Song +4
StructOpt, an open-source structure optimization suite, applies genetic algorithm and particle swarm methods to obtain atomic structures that minimize an objective function. The ob…
Understanding and reducing deleterious defects in metastable alloy GaAsBi
Guangfu Luo, Shujiang Yang, Glen R. Jenness +3
Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the…
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
Tam Mayeshiba, Henry Wu, Thomas Angsten +5
The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best pract…