Related papers: Space Group Conditional Flow Matching

A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…

Forecasting conditional stochastic nonlinear dynamical systems is a fundamental challenge repeatedly encountered across the biological and physical sciences. While flow-based models can impressively predict the temporal evolution of…

Crystallographic groups are conventionally studied in real space to characterize crystal symmetries. Recent work has recognized that when these symmetries are realized projectively, momentum space inherently accommodates nonsymmorphic…

Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…

As a fundamental concept of all crystals, space groups are partitioned into symmorphic groups and nonsymmorphic groups. Each nonsymmorphic group contains glide reflections or screw rotations with fractional lattice translations, which are…

We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

Momentum-space nonsymmorphic symmetries have recently attracted significant interest in both artificial and condensed-matter crystals, whereas real-space nonsymmorphic symmetries have long played an important role in the study of…

Crystal generative models have shown rapid progress for accelerating the discovery of bulk, periodic materials. However, many material systems such as 2D superconductors, thin film semiconductors, and catalytic surfaces are diperiodic,…

Symmetry groups are projectively represented in quantum mechanics, and crystalline symmetries are fundamental in condensed matter physics. Here, we systematically present a unified theory of quantum mechanical space groups from two…

Generative modeling has emerged as a powerful paradigm for representation learning, but its direct applicability to challenging fields like medical imaging remains limited: mere generation, without task alignment, fails to provide a robust…

Thermotropic liquid crystals are versatile optical materials that exhibit a state of matter intermediate between liquids and solids. Their properties can change significantly with temperature, pressure, or other external factors, leading to…

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in…

Flow-based generative models have highly desirable properties like exact log-likelihood evaluation and exact latent-variable inference, however they are still in their infancy and have not received as much attention as alternative…

Spin space groups, formed by operations where the rotation of the spins is independent of the accompanying operation acting on the crystal structure, are appropriate groups to describe the symmetry of magnetic structures with null…

Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…

Central quantities in spectroscopy and magnetism of transition ions in crystals are crystal field parameters (CFPs). Nature self-imposed limits on orthorhombic and lower symmetry CFPs, and existence of intrinsically incomparable CFP sets…

Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…

In this paper, we introduce a natural dynamical analogue of crystalline order, which we call choreographic order. In an ordinary (static) crystal, a high degree of symmetry may be achieved through a careful arrangement of the fundamental…

This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The…