As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials research? James Mitchell Crow reports ...

Development of ShotgunCSP: a crystal structure prediction algorithm combining machine learning and first-principles calculations.Achieved world-leading performance in crystal structure prediction ...

Again, it’s partly to do with the crystal structure, and partly to do with the electronic structure of the elements in the alloy. Iron normally has a unit cell that’s either body-centered ...

TCR-peptide–MHC (pMHC) class I complexes for which crystal structures have been determined (mouse 2, 2C–dEV8–H-2K b, human 3,4: A6–Tax–HLA-A2 and B7–Tax–HLA-A2) indicate a common ...

“What the AI will do is take the solved crystal structures, the chemical composition of the crystals, and the properties of the crystals, to tell you which chemical elements to combine in given ...