The Open Science Platform represents the core structural effort of MARVEL that would not have been possible and would not exist without this NCCR. At the same time, it aims to be a world-class effort — enabled by our expertise in automatic, robust high-throughput calculations — to develop a computational facility: an infrastructure, based on AiiDA, comparable to that of a synchrotron or another major brick-and-mortar installation where multiple services are offered to the scientific community. These services start with first-principles calculations: from the capability of obtaining equilibrium geometries and energetics with fail-safe “turnkey” solutions, to develop new methods and workflows for computational spectroscopies and microscopies, where vibrational, magnetic, and optical properties, and STM or TEM images can be obtained for a target material or molecule. The Materials Cloud portal provides access to these capabilities, in an Open Science model where calculations can be deployed on the cloud.
