Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction
Experimentally obtained powder X-ray diffraction (PXRD) patterns can be difficult to solve,
precluding the full characterization of materials, pharmaceuticals, and geological …
precluding the full characterization of materials, pharmaceuticals, and geological …
CrySPR: A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning interatomic potentials
The functional properties of crystalline inorganic materials in a variety of applications
including, but not limited to, catalysts, batteries, solar cells, electronics, fundamentally …
including, but not limited to, catalysts, batteries, solar cells, electronics, fundamentally …