arXiv research

New minimal surfaces found from vortex crystals.

Theory of packing diabolic domains in liquid crystals.

By means of a slight modification of the notion of GM-complexity, the present paper performs a graph-theoretical approach to the computation of (Matveev's) complexity for closed orientable 3-manifolds. In particular, the existing crystallization catalogue C^{28}, due to Lins, is used to obtain upper bounds for the comp…

We show how the smooth geometry of Calabi-Yau manifolds emerges from the thermodynamic limit of the statistical mechanical model of crystal melting defined in our previous paper arXiv:0811.2801. In particular, the thermodynamic partition function of molten crystals is shown to be equal to the classical limit of the par…

This expository paper is a tribute to Ekkehart Kröner's results on the intrinsic non-Riemannian geometrical nature of a single crystal filled with point and/or line defects. A new perspective on this old theory is proposed, intended to contribute to the debate around the still open Kröner's question: "what are the dyna…

Consider a finite connected graph possibly with multiple edges and loops. In discrete geometric analysis, Kotani and Sunada constructed the crystal associated to the graph as a standard realization of the maximal abelian covering of the graph. As an application of what the author showed in an earlier paper with Seshadr…

A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for molecules, two-dimensional descriptors are not suitable for describing molecula…

Lecture notes on crystallography and discrete surfaces.

Study of knotted defects in smectic liquid crystals using topological knot theory.

The aim of this paper is twofold. On the one hand, it provides a review of the links between random tensor models, seen as quantum gravity theories, and the PL-manifolds representation by means of edge-colored graphs (crystallization theory). On the other hand, the core of the paper is to establish results about the to…

Researchers create crystallizations of lens spaces.

Machine learning predicts molecular crystal stability.

ShotgunCSP predicts crystal structures using machine learning, achieving high accuracy with minimal computation.

We constructed physically stable sp2 negatively curved cubic carbon structures which reticulate a Schwarz P-like surface. The method for constructing such crystal structures is based on the notion of the standard realization of abstract crystal lattices. In this paper, we expound on the mathematical method to construct…

The notion of Gem-Matveev complexity has been introduced within crystallization theory, as a combinatorial method to estimate Matveev's complexity of closed 3-manifolds; it yielded upper bounds for interesting classes of such manifolds. In this paper we extend the definition to the case of non-empty boundary and prove …

The paper solves isomonodromy problems and describes limits of Stokes matrices.

The Machine Recognition of Crystallization Outcomes (MARCO) initiative has assembled roughly half a million annotated images of macromolecular crystallization experiments from various sources and setups. Here, state-of-the-art machine learning algorithms are trained and tested on different parts of this data set. We fi…

Minimal crystallizations of simply connected PL 4-manifolds are very natural objects. Many of their topological features are reflected in their combinatorial structure which, in addition, is preserved under the connected sum operation. We present a minimal crystallization of the standard PL K3 surface. In combination w…

The paper studies special crystallizations of 4-manifolds to minimize certain PL-invariants.

One-dimensional crystals have convex shapes under certain conditions.

We give a complete solution to the extremal topological combinatorial problem of finding the minimum number of tiles needed to construct a polyomino with $h$ holes. We denote this number by $g(h)$ and say that a polyomino is crystallized if it has $h$ holes and $g(h)$ tiles. We analyze structural properties of crystall…

CRYSPNet predicts crystal structures from chemical compositions.

Within crystallization theory, two interesting PL invariants for $d$-manifolds have been introduced and studied, namely {\it gem-complexity} and {\it regular genus}. In the present paper we prove that, for any closed connected PL $4$-manifold $M$, its gem-complexity $\mathit{k}(M)$ and its regular genus $ \mathcal G(M)…

The idea of computing Matveev complexity by using Heegaard decompositions has been recently developed by two different approaches: the first one for closed 3-manifolds via crystallization theory, yielding the notion of Gem-Matveev complexity; the other one for compact orientable 3-manifolds via generalized Heegaard dia…

The article studies crystallizations of small covers over simple polytopes and finds unique crystallizations for the $n$-simplex.

We have defined weight of the pair $(\langle S \mid R \rangle, R)$ for a given presentation $\langle S \mid R \rangle$ of a group, where the number of generators is equal to the number of relations. We present an algorithm to construct crystallizations of 3-manifolds whose fundamental group has a presentation with two …

The paper solves a thermodynamics problem about crystal shape.

Imaging techniques are essential tools for inquiring a number of properties from different materials. Liquid crystals are often investigated via optical and image processing methods. In spite of that, considerably less attention has been paid to the problem of extracting physical properties of liquid crystals directly …

Minimal crystallizations bound for 3-manifolds with boundary.

Within crystallization theory, (Matveev's) complexity of a 3-manifold can be estimated by means of the combinatorial notion of GM-complexity. In this paper, we prove that the GM-complexity of any lens space L(p,q), with p greater than 2, is bounded by S(p,q)-3, where S(p,q) denotes the sum of all partial quotients in t…

For $d\geq 2$, the regular genus of a closed connected PL $d$-manifold $M$ is the least genus (resp., half of the genus) of an orientable (resp., a non-orientable) surface into which a crystallization of $M$ imbeds regularly. The regular genus of every orientable surface equals its genus, and the regular genus of every…

Machine learning predicts perovskite formability and classifies crystal structures.

Simple crystallizations are edge-coloured graphs representing PL 4-manifolds with the property that the 1-skeleton of the associated triangulation equals the 1-skeleton of a 4-simplex. In the present paper, we prove that any (simply-connected) PL $4$-manifold $M$ admitting a simple crystallization admits a special hand…

Simplifies Wulff theorem for crystalline shapes using Minkowski Theory.

Study phase transition in liquid crystal droplets using mathematical analysis.

The topology and the geometry of a surface play a fundamental role in determining the equilibrium configurations of thin films of liquid crystals. We propose here a theoretical analysis of a recently introduced surface Frank energy, in the case of two-dimensional nematic liquid crystals coating a toroidal particle. Our…

We develop a theory to represent dislocated single crystals at the mesoscopic scale by considering concentrated effects, governed by the distribution theory combined with multiple-valued kinematic fields. Our approach gives a new understanding of the continuum theory of defects as developed by Kroener (1980) and other …

Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing number of calculated electronic properties of previously synthesized organic crysta…

We present the census of all non-orientable, closed, connected 3-manifolds admitting a rigid crystallization with at most 30 vertices. In order to obtain the above result, we generate, manipulate and compare, by suitable computer procedures, all rigid non-bipartite crystallizations up to 30 vertices.

We investigate the well-posedness of (i) the heat flow of harmonic maps from $R^n$ to a compact Riemannian manifold without boundary for initial data in BMO; and (ii) the hydrodynamic flow $(u,d)$ of nematic liquid crystals on $\mathbb R^n$ for initial data in $BMO^{-1}\times BMO$.

Classifies defects in ordered media using homotopy theory.

FlowMM models stable crystal structures efficiently.

Paper proposes active learning for structured output design, improving Gaussian process model predictions.

New normalizing flows model molecular crystal structures.

Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on either 1-D or 2-D representations of typically small, drug-like molecules. Howev…

New methods reveal compatible liquid crystal phases in 3D.

New metrics reveal how Majoranas crystallize in a particle model.

For any given $C^\infty$ immersion ${\bf r}: S^1\to \mathbb{R}^2$ such that the set $\mathcal{NS}_{\bf r}=\mathbb{R}^2-\cup_{s\in S^1}\left({\bf r}(s)+d{\bf r}_{s}(T_s(S^1))\right)$ is not empty, a simple geometric model of crystal growth is constructed. It is shown that our geometric model of crystal growth never form…