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Modeling & computational material science

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Our Atomistic Line Graph Neural Network (ALIGNN) models are designed to predict atomistic properties with high accuracy. They can successfully predict single


Single-electron states of phosphorus-atom arrays in silicon

Maicol Ochoa, Keyi Liu, Michał Zieliński, Garnett W. Bryant
We characterize the single-electron energies and the wavefunction structure of arrays with two, three, and four phosphorus atoms in silicon by implementing

Multi-code Benchmark on Ti K-edge X-ray Absorption Spectra of Ti-O Compounds

Fanchen Meng, Benedikt Maurer, Fabian Peschel, Sencer Selcuk, Xiaohui Qu, Mark S Hybertsen, Christian Vorwerk, Claudia Draxl, John Vinson, Deyu Lu
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First



OCEAN is a versatile package for calculating both optical/UV and core-edge spectroscopy. It is a first-principles code based on both ground-state density


This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to


RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit