Laboratory for Materials Simulations (LMS)

A team of scientists, led by researchers at PSI, has introduced the Materials Cloud Three-Dimensional Structure Database (MC3D), a systematically curated database of quantum-mechanical calculations for inorganic materials derived from experimental crystal structures. The database contains more than 32 000 structures whose relaxed geometry and electronic structure were computed using carefully standardized DFT workflows, using three different functionals and/or computational protocols. Beyond providing a consistent reference dataset for computational materials science, MC3D also supports emerging data-driven approaches. For example, it served as a starting point for datasets used to train machine-learning interatomic potentials.