1.9k citations · 2.4k across the 6 of their papers we have counts for
7 papers
Assessing the Reliability of Foundational Machine Learning Potentials for Evaluating the Veracity of the Crystallography Open Database
Justinas Šlepavičius, Antanas Vaitkus, Andrius Merkys +2
The Crystallography Open Database (COD) contains over half a million experimentally determined crystal structures. Validation of crystallographic data proceeds at three hierarchica…
Determination of bonding radii from small-molecule crystal structures
Eglė Šidlauskaitė, Andrius Merkys, Antanas Vaitkus +2
X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bo…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
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…
A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
Andrius Merkys, Nicolas Mounet, Andrea Cepellotti +3
In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. Howeve…
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Nicolas Mounet, Marco Gibertini, Philippe Schwaller +8
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compoun…