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David Lonie
Researcher at University at Buffalo
Publications - 13
Citations - 6497
David Lonie is an academic researcher from University at Buffalo. The author has contributed to research in topics: Evolutionary algorithm & Visualization. The author has an hindex of 9, co-authored 13 publications receiving 4556 citations. Previous affiliations of David Lonie include State University of New York System & Kitware.
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Journal ArticleDOI
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Marcus D. Hanwell,Marcus D. Hanwell,Donald Ephraim Curtis,David Lonie,Tim Vandermeersch,Eva Zurek,Geoffrey R. Hutchison +6 more
TL;DR: The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology.
Journal ArticleDOI
XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction
David Lonie,Eva Zurek +1 more
TL;DR: It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search, which allows for better exploration of the potential energy surface of the system in question, while simultaneously zooming in on the most promising regions.
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Metallization of magnesium polyhydrides under pressure
TL;DR: In this article, evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure.
Journal ArticleDOI
Identifying duplicate crystal structures: XtalComp, an open-source solution
David Lonie,Eva Zurek +1 more
TL;DR: The algorithm has been tested and found to correctly identify duplicate structures in spite of the “real-world” difficulties that arise from working with numeric crystal representations: degenerate unit cell lattices, numerical noise, periodic boundaries, and the lack of a canonical coordinate origin.
Journal ArticleDOI
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
Noel M. O'Boyle,Rajarshi Guha,Egon Willighagen,Samuel E. Adams,Jonathan Alvarsson,Jean-Claude Bradley,Igor V. Filippov,Robert M. Hanson,Marcus D. Hanwell,Geoffrey R. Hutchison,Craig A. James,Nina Jeliazkova,Andrew S. Lang,Karol M. Langner,David Lonie,Daniel M. Lowe,Jérôme Pansanel,Dmitry Pavlov,Ola Spjuth,Christoph Steinbeck,Adam L. Tenderholt,Kevin J. Theisen,Peter Murray-Rust +22 more
TL;DR: It is shown that the Blue Obelisk has been very successful in bringing together researchers and developers with common interests in ODOSOS, leading to development of many useful resources freely available to the chemistry community.