In the design and development of novel materials that have excellent mechanical properties,
classification and regression methods have been diversely used across mechanical …

MolMod, a web-based database for classical force fields for molecular simulations of fluids
[Mol. Sim. 45, 10 (2019), 806–814], was extended to transferable force fields. Eight …

A generalized data scheme for transferable classical force fields used in molecular
simulations, ie molecular dynamics and Monte Carlo simulation, is presented. The data …

In the materials design domain, much of the data from materials calculations is stored in
different heterogeneous databases with different data and access models. Therefore …

The European Materials and Modelling Ontology (EMMO) has recently been advanced in
the computational molecular engineering and multiscale modelling communities as a top …

This work describes the ontology OSMO, ie, an ontologization and extension of MODA, a
workflow metadata standard that constitutes a mandatory requirement within a number of …

Epistemic metadata, ie, knowledge and validity claims, provenance descriptions, and
grounding of research conclusions, contain information that is relevant to substantiating the …

For descriptions of cognitive processes, including process models for research data
provenance and simulation workflow metadata, a formal notation is developed on the basis …

Ontology-based integrated materials modelling for an active protective coating system
design is presented and applied to a practical example. For this purpose, an ontological …

Pragmatic interoperability between platforms and service-oriented architectures exists
whenever there is an agreement on the roles of participants and components as well as …