Open Software & Data

In COSMO, we do our best to make our research open, reproducible and FAIR (Findable, Accessible, Interoperable and Reusable).

The codes and datasets that are generated as a product of the group’s scientific activities are disseminated according to an Open Science philosophy and stored in the following repositories:

  • Lab COSMO GitHub, which contains updated versions of the open codes developed in the group and collects active contributors, many of them former COSMO members.
  • Since 2020, all the relevant datasets, input files and scripts or notebooks generated and employed alongside paper publications are uploaded on the Materials Cloud Platform – born under the auspices of the Swiss NCCR Marvel, the European MAX Centre of Excellence for Supercomputing Applications, and EPFL – or, for largest records, on Zenodo, a service offered and funded by CERN and EU (OpenAIRE), and currently the largest scientific repository for software. The collection of COSMO-related repositories can be found here (Materials Cloud) or here (Zenodo, keywords: “lab-cosmo”). All these records are versioned and citable via a uniquely assigned DOI.

During these years, we have also developed the following online tools for working with materials data. No download or installation is needed. Just click-and-run! 

  • Chemiscope: interactive structure/property explorer for materials and molecules.
  • ShiftML: chemical shifts in molecular solids by machine learning.
  • AlphaML: machine learning of molecular polarizabilities.
  • GLE4MD: colored-noise thermostats for molecular dynamics.