Related papers: Crystal structure solution from experimentally det…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
Many crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In…
Predicting protein secondary structure using lattice model is one of the most studied computational problem in bioinformatics. Here secondary structure or three dimensional structure of protein is predicted from its amino acid sequence.…
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The…
Directional solidification of water-based solutions has emerged as a versatile technique to template hierarchical porous materials, but this nonequilibrium process remains incompletely understood. Here we use phase-field simulations to shed…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
In this paper we propose a novel algorithm to combine two or more cellular complexes, providing a minimal fragmentation of the cells of the resulting complex. We introduce here the idea of arrangement generated by a collection of cellular…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
Molecular Dynamics (MD) is performed on supercells of 216 atoms of bismuth, going from 300 K to 573 K in 100 steps and maintaining it in the liquid state, at 573 K, during 500 steps using the Materials Studio (MS) suite of codes. The Pair…
We study the phase ordering colloids suspended in a thermotropic nematic liquid crystal below the clearing point Tni and the resulting aggregated structure. Small (150nm) PMMA particles are dispersed in a classical liquid crystal matrix,…
One of the great challenges of QCD is to determine the partonic structure of the nucleon from first principles. In this work, we provide such a determination of the flavor non-singlet ($u-d$) unpolarized parton distribution function (PDF),…
We propose a new strategy for robust high-quality self-assembly of non-trivial periodic structures out of patchy particles, and investigate it with Brownian Dynamics (BD) simulations. Its first element is the use of specific patch-patch and…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
We validate the use of matrix factorization for the automatic identification of relevant components from atomic pair distribution function (PDF) data. We also present a newly developed software infrastructure for analyzing the PDF data…
The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…
We investigate the retrieval of spatially resolved atomic displacements via the phases of the direct(real)-space image reconstructed from the strained crystal's coherent x-ray diffraction pattern. We demonstrate that limiting the spatial…
Calibration of a typical radio interferometric array yields thousands of parameters as solutions. These solutions contain valuable information about the systematic errors in the data (ionosphere and beam shape). This information could be…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…