Improving reproducibility and automation in atomistic simulations

Atomistic simulations, such as molecular dynamics, are becoming more widely used in a variety of areas, including industrial research and development. However, there are still barriers to the broad use of these methods, both on their own and as part of an Integrated Computational Materials Engineering or multiscale/hierarchical approach. One of the major challenges relates to reproducibility of interatomic potentials and simulations. In this discussion, we will discuss our efforts in the area of interatomic potential evaluations and simulation automation. We will also discuss how this fits into the Materials Genome Initiative and highlight major issues identified in the annual NIST “Atomistic Simulations for Industrial Needs” workshops that are designed to facilitate interactions between industrial and academic researchers

FAIR Digital Object Demonstrators 2021

This paper gives a summary of implementation activities in the realm of FAIR Digital Objects (FDO). It gives an idea which software components are robust and used for many years, which components are comparatively new and are being tested out in pilot projects and what the challenges are that need to be urgently addressed by the FDO community. After basically only one year of advancing the FDO specifications by the FDO Forum we can recognise an increasing momentum to test and integrate essential FDO components. However, many developments still occur as soloistic engagements that offer a scattered picture. It is widely agreed that it is now time to combine these different pilots to comprehensive testbeds, to identify still existing gaps and to turn some services into components of a convincing and stable infrastructure. This step is urgently needed to convince even more institutions to invest in FDO technology and therefore to increase FAIRness of the evolving global data space

FAIR Digital Object Demonstrators 2021

This paper gives a summary of implementation activities in the realm of FAIR Digital Objects (FDO). It gives an idea which software components are robust and used for many years, which components are comparatively new and are being tested out in pilot projects and what the challenges are that need to be urgently addressed by the FDO community. After basically only one year of advancing the FDO specifications by the FDO Forum we can recognise an increasing momentum to test and integrate essential FDO components. However, many developments still occur as soloistic engagements that offer a scattered picture. It is widely agreed that it is now time to combine these different pilots to comprehensive testbeds, to identify still existing gaps and to turn some services into components of a convincing and stable infrastructure. This step is urgently needed to convince even more institutions to invest in FDO technology and therefore to increase FAIRness of the evolving global data space