NOMAD at TERATEC 2017
Alessandro De Vita presented The NOMAD Laboratory and new data-based schemes for QM-accurate molecular dynamics at the TERATEC 2017 meeting in Paris, 28 June 2017.
He described the conception, structure and early achievements of NOMAD, including our work in data curation, from archiving to conversion with a flexible metadata structure, and the necessity of bespoke accurate parsing for all major software packages. He also described exciting forthcoming work to develop analytic tools to handle the data contained in the NOMAD Archive, either to identify previously unnoticed correlations between the database materials, or to boost existing modelling algorithms. As an example of the latter case, he described how Bayesian inference can be used to boost first-principles molecular dynamics, by means of machine-learning force fields based on appropriate Gaussian process kernel construction.