36 citations · 177 across the 35 of their papers we have counts for
3 papers · 1 filter
Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances
Daniel Schwalbe-Koda, Daniel E. Widdowson, Tuan Anh Pham +1
Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic…
Fast predictions of lattice energies by continuous isometry invariants of crystal structures
Jakob Ropers, Marco M Mosca, Olga Anosova +2
Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer ti…
The asymptotic behaviour and a near linear time algorithm for isometry invariants of periodic sets
Daniel Widdowson, Marco Mosca, Angeles Pulido +2
The fundamental model of a periodic structure is a periodic point set up to rigid motion or isometry. Our recent paper in SoCG 2021 defined isometry invariants (density functions),…