Related papers: Space Group Conditional Flow Matching
Symmetry is fundamental to understanding physical systems and can improve performance and sample efficiency in machine learning. Both pursuits require knowledge of the underlying symmetries in data, yet discovering these symmetries…
New features of a previously introduced Group Approach to Quantization are presented. We show that the construction of the symmetry group associated with the system to be quantized (the "quantizing group") does not require, in general, the…
Discovering materials with new structural chemistry is key to achieving transformative functionality. Generative artificial intelligence offers a scalable route to propose candidate crystal structures. We introduce a reliable low-cost proxy…
The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space.…
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the…
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
Quantum states naturally represent symmetry groups, though often in a projective sense. Intriguingly, the projective nature of crystalline symmetries has remained underexplored until very recently. A series of groundbreaking theoretical and…
It is show that in group representation by non-traditionally determining by the Maxwell equations, instead of wave, linear differential operator of momentous type from the common point of view the transformation of electromagnetic and…
Generating irreducible site-occupancy configurations by taking advantage of crystal symmetry is a ubiquitous method for accelerating of disordered structure prediction, which plays an important role in condensed matter physics and material…
A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been developed, their extension to magnetic space groups (MSGs)…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
A condition of geometric modular action is proposed as a selection principle for physically interesting states on general space-times. This condition is naturally associated with transformation groups of partially ordered sets and provides…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Crystallographic groups describe the symmetries of crystals and other repetitive structures encountered in nature and the sciences. These groups include the wallpaper and space groups. We derive linear and nonlinear representations of…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer time because of slow energy minimizations for millions of…
Although superspace formalism has become the standard approach for the analysis of structurally modulated crystals, it has remained during the last thirty years almost unexplored as a practical tool to deal with magnetic incommensurate…
Crystallographic symmetry is usually taken as a guide to electronic equivalence in crystals: atoms on the same Wyckoff position are expected to have the same charge, whereas atoms on different Wyckoff positions are expected to be…
We introduce a new class of out-of-equilibrium noninteracting topological phases, the topological space-time crystals. These are time-dependent quantum systems which do not have discrete spatial translation symmetries, but instead are…