399 citations · 999 across the 6 of their papers we have counts for
6 papers
The rule of four: anomalous stoichiometries of inorganic compounds
Elena Gazzarrini, Rose K. Cersonsky, Marnik Bercx +2
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, gi…
AiiDAlab -- an ecosystem for developing, executing, and sharing scientific workflows
Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt +10
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research so…
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…
Inverse Design of Simple Pair Potentials for the Self-Assembly of Complex Structures
Carl S. Adorf, James Antonaglia, Julia Dshemuchadse +1
The synthesis of complex materials through the self-assembly of particles at the nanoscale provides opportunities for the realization of novel material properties. However, the inv…
Simple Data and Workflow Management with the signac Framework
Carl S. Adorf, Paul M. Dodd, Vyas Ramasubramani +1
Researchers in the field of materials science, chemistry, and computational physics are regularly posed with the challenge of managing large and heterogeneous data spaces. The amou…