Crystal Structure Prediction via Particle Swarm Optimization

Abstract

We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and has apparently avoided the use of evolution operators (e.g., crossover and mutation). The approach is based on a highly efficient global minimization of free energy surfaces merging total-energy calculations via PSO technique and requires only chemical compositions for a given compound to predict stable or metastable structures at given external conditions (e.g., pressure). A particularly devised geometrical structure factor method which allows the elimination of similar structures during structure evolution was implemented to enhance the structure search efficiency. The application of designed variable unit cell size technique has greatly reduced the computational cost. Moreover, the symmetry constraint imposed in the structure generation enables the realization of diverse structures, leads to significantly reduced search space and optimization variables, and thus fastens the global structural convergence. The PSO algorithm has been successfully applied to the prediction of many known systems (e.g., elemental, binary and ternary compounds) with various chemical bonding environments (e.g., metallic, ionic, and covalent bonding). The remarkable success rate demonstrates the reliability of this methodology and illustrates the great promise of PSO as a major technique on crystal structure determination.

17 pages,3 figures,submitted to PRB(10May10)

References in corpus (6)

• Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer
• Ionic high-pressure form of elemental boron
• Transparent dense sodium
• High-pressure phases of silane
• A Periodic Genetic Algorithm with Real-Space Representation for Crystal Structure and Polymorph Prediction
• An Improved Real--Space Genetic Algorithm for Crystal Structure and Polymorph Prediction

Cited by in corpus (199)

• CALYPSO: a method for crystal structure prediction
• Superconductivity at 250 K in lanthanum hydride under high pressures
• Ab initio Random Structure Searching
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• The metallization and superconductivity of dense hydrogen sulfide
• Density-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• Xenon Reacts with Iron at the Conditions of the Earth's Core
• Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
• Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
• Cs in high oxidation states and as a p-block element
• Adaptive Genetic Algorithm for Crystal Structure Prediction
• Superconductivity in Li6P electride
• Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach
• High-Temperature Superconductivity in Alkaline and Rare Earth Polyhydrides at High Pressure: A Theoretical Perspective
• Hexagonal Ti2B2 monolayer: A Promising Anode Material Offering High Rate Capability for Li-Ion and Na-Ion Batteries
• High-energy-density and superhard nitrogen-rich B-N compounds
• Tellurium Hydrides at High Pressures: High-temperature Superconductors
• Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
• Two-Dimensional Hyperferroelectric Metals: a Different Route to Ferromagnetic-Ferroelectric Multiferroics
• Hydrogen "penta-graphene-like" structure stabilized by hafnium: a high-temperature conventional superconductor
• Prediction of high-Tc superconductivity in ternary lanthanum borohydrides
• Carbon Phosphide Monolayer with Superior Carrier Mobility
• PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis
• High-throughput discovery of novel cubic crystal materials using deep generative neural networks
• Dissociation products and structures of solid H2S at strong compression
• Metallization of Magnesium Polyhydrides Under Pressure
• Complex low energy tetrahedral polymorphs of group IV elements from first-principles
• A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction
• A fingerprint based metric for measuring similarities of crystalline structures
• Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
• Spiral Chain O4 Form of Dense Oxygen
• Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface
• Stability of 41 metal - boron systems at 0 GPa and 30 GPa from first principles
• Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
• Quasi-molecular and atomic phases of dense solid hydrogen
• Metallic Icosahedron Phase of Sodium at Terapascal Pressures
• An efficient ab-initio quasiharmonic approach for the thermodynamics of solids
• Structure and metallicity of phase V of hydrogen
• High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
• Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity
• Ordered Semiconducting Nitrogen-Graphene Alloys
• Design of a multifunctional polar metal via first-principles high-throughput structure screening
• Global optimization of atomistic structure enhanced by machine learning
• Four superhard carbon allotropes: First-principle study
• Deep learning generative model for crystal structure prediction
• Pressure-induced metallization and superconducting phase in ReS2
• Superconductivity in Li8Au electride
• Stable Xenon Nitride at High Pressures
• ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
• Emergent superconductivity in two-dimensional NiTe${}_2$ crystals
• The Search for Superconductivity in High Pressure Hydrides
• QuanEstimation: An open-source toolkit for quantum parameter estimation
• Crystal structure prediction with machine learning-based element substitution
• Time-Dependent Self Consistent Harmonic Approximation: Anharmonic nuclear quantum dynamics and time correlation functions
• Orbital-Free DFT Correctly Models Quantum Dots When Asymptotics, Nonlocality and Nonhomogeneity Are Accounted For
• Novel bonding patterns and optoelectronic properties of the two-dimensional Si${}_x$C${}_y$ monolayers
• Data-Driven Prediction of Complex Crystal Structures of Dense Lithium
• En route to high Tc superconductivity via Rb substitution of guest metal atoms in SrB3C3 clathrate
• Intertwining of magnetism and charge ordering in kagome FeGe
• Geometric Deep Learning for Molecular Crystal Structure Prediction
• Construction of crystal structure prototype database: methods and applications
• Algorithm for generating irreducible site-occupancy configurations
• Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure
• High-pressure behavior of dense hydrogen up to 3.5 TPa from density functional theory calculations
• Superconductivity in two-dimensional phosphorus carbide (${\beta }_0$-PC)
• Electron-phonon coupling superconductivity in 2D orthorhombic MB6 (M=Mg, Ca) and hexagonal MB6 (M=Mg, Ca, Sc, Ti, Sr, Y)
• Enhancing Crystal Structure Prediction by decomposition methods based on graph theory
• Bulk and Two-dimensional Silver and Copper Monohalides: A Unique Class of Materials with Modest Ionicity/Covalency and Ferroelasticity/Multiferroicity
• Developments and Further Applications of Ephemeral Data Derived Potentials
• Semimetallic single atomic layer silicon allotrope with Dirac fermions
• Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms
• CRYSPNet: Crystal Structure Predictions via Neural Network
• Training machine-learning potentials for crystal structure prediction using disordered structures
• What Is Armchair-Zigzag Grain Boundary Structure in Graphene?
• Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
• D-carbon: A New sp3 Carbon Allotrope
• Predicting the phase diagram of titanium dioxide with random search and pattern recognition
• Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
• Superconductivity at 215 K in lanthanum hydride at high pressures
• Structural Diversity in Lithium Carbides
• MUSE: Multi-algorithm collaborative crystal structure prediction
• Low energy phases of bilayer Bi predicted by structure search in two dimensions
• Design and Synthesis of Clathrate LaB8 with Superconductivity
• Materials under high pressure: A chemical perspective
• Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity
• Robust Sandwiched B/TM/B Structures by Metal Intercalating into Bilayer Borophene Leading to Excellent Hydrogen Evolution Reaction
• Two-dimensional Iron Monocarbide with Planar Hypercoordinate Iron and Carbon
• Modulating Super-Exchange Strength to Achieve Robust Ferromagnetic Couplings in Two-Dimensional Semiconductors
• Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
• Navigating the Evolution of Two-dimensional Carbon Nitride Research: Integrating Machine Learning into Conventional Approaches
• Two-dimensional Boron Monosulfides: Semiconducting and Metallic Polymorphs
• Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
• Novel high pressure structures and superconductivity of niobium disulfide
• Ab initio study of the structural, vibrational and optical properties of potential parent structures of nitrogen-doped lutetium hydride
• Cesium-involved electron transfer and electron-electron interaction in high-pressure metallic CsPbI3
• Large spin gaps in half metals MN4 (M=Mn, Fe, Co) with N2 dimers
• Evolutionary construction of formation energy convex hull: Practical scheme and application to carbon-hydrogen binary system
• Half-metallicity in honeycomb-kagome-lattice Mg3C2 monolayer with carrier doping
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by Metadynamics
• PHASEGO: A toolkit for automatic calculation and plot of phase diagram
• Atomistic structure search using local surrogate mode
• Molecule Oxygen Induced Ferromagnetism and Half-metallicity in α-BaNaO4: A First Principles Study
• An Efficient DFT Solver for Nanoscale Simulations and Beyond
• ${\mathcal{P}}^2$: Combining pressure and electrochemistry to synthesize superhydrides
• Novel 2D Silica Monolayers with Tetrahedral and Octahedral Configurations
• Visualising energy landscapes through manifold learning
• Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure
• Prediction of giant and ideal Rashba-type splitting in ordered alloy monolayers grown on a polar surface
• Densest binary sphere packings and phase diagram : revisited
• Directional Design of Materials Based on the Multi-Objective Optimization: A Case Study of Two-Dimensional Thermoelectric SnSe
• Sn(II)-containing phosphates as optoelectronic materials
• Densest ternary sphere packings
• Family of binary transition metal pnictide superconductors
• Search for Common Minima in Joint Optimization of Multiple Cost Functions
• Superconducting LaP2H2 with graphenelike phosphorus layers
• SGO: An ultrafast engine for ab initio atomic structure global optimization by differential evolution
• XtalOpt Version 13: Multi-Objective Evolutionary Search for Novel Functional Materials
• Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory
• Monolayer and bilayer PtCl${}_3$: Energetics, magnetism, and band topology
• Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides
• Structural and Electronic Properties of Ta2O5 with One Formula Unit
• Novel Valence Transition in Elemental Metal Europium around 80 GPa
• CrystalFlow: A Flow-Based Generative Model for Crystalline Materials
• Road to Room-Temperature Superconductivity: Tc above 260 K in Lanthanum Superhydride under Pressure
• Universal phase transitions of B1 structured stoichiometric transition-metal carbides
• Crystal Structure Prediction Supported by Incomplete Experimental Data
• Calculating the free energy of 2D materials on substrates
• Ab initio investigation on the experimental observation of metallic hydrogen
• Searching for the optimum conditions for silicene growth by calculations of the free energy
• Efficient determination of alloy ground-state structures
• Graphene-like quaternary compound SiBCN: a new wide direct band gap semiconductor predicted by a first-principles study
• Generating candidates in global optimization algorithms using complementary energy landscapes
• Ultrahigh Pressure Superconductivity in Molybdenum Disulfide
• A new family of two-dimensional crystals: open-framework T${}_3$X (T=C, Si, Ge, Sn; X=O, S, Se, Te) compounds with tetrahedral bonding
• Hydride Units Filled B--C Clathrate: A New Pathway for High-Temperature Superconductivity at Ambient Pressure
• High-pressure structural study of a-Mn: solving a three decades-old mystery
• Structural phase transition in monolayer gold(I) telluride: From a room-temperature topologicalinsulator to an auxetic semiconductor
• Inorganic Crystal Structure Prototype Database based on Unsupervised Learning of Local Atomic Environments
• Pressure-induced structural phase transition of vanadium: A revisit from the perspective of ensemble theory
• Prediction of the Reactivity of Argon with Xenon under High Pressure
• StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies
• ElasTool: An automated toolkit for elastic constants calculation
• Enhanced superconductivity in C-S-H compounds at high pressure
• Crystal chemistry of three-component white dwarfs and neutron star crusts: phase stability, phase stratification, and physical properties
• Pre-training, fine-tuning, and distillation (PFD): Automatically generating machine learning force fields from universal models
• Phase Stability of the Argon Crystal: A First-Principles Study Based on Random Phase Approximation plus Renormalized Single Excitation Corrections
• Prediction of Stable Ground-State Binary Sodium-Potassium Interalkalis under High Pressures
• Candidate structure for the H${}_2$-PRE phase of solid hydrogen
• Ternary superhydrides under pressure of Anderson's theorem: Near-record superconductivity in (La,Sc)H${}_{12}$
• Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling
• Aspects of strong electron-phonon coupling in superconductivity of compressed metal hydrides MH6 with Im-3m structure
• Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases
• Space Group Informed Transformer for Crystalline Materials Generation
• A Noise-Robust Data Assimilation Method for Crystal Structure Prediction Using Powder Diffraction Intensity
• First-principles study of the crystal structure, electronic structure, and transport properties of NiTe${}_2$ under pressure
• Atomically thin mononitrides SiN and GeN: new two-dimensional semiconducting materials
• Distance Matrix based Crystal Structure Prediction using Evolutionary Algorithms
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$
• Crystal structure prediction with host-guided inpainting generation and foundation potentials
• Prediction of Novel High Pressure H2O-NaCl and Carbon Oxide Compounds with Symmetry-Driven Structure Search Algorithm
• High Pressure Superconducting transition in Dihydride BiH${}_2$ with Bismuth Open-Channel Framework
• An \emph{ab initio} study of structural phase transitions of crystalline aluminum under ultrahigh pressures based on ensemble theory
• A force-based gradient descent method for $\text{ab initio}$ atomic structure relaxation
• Annealing for prediction of grand canonical crystal structures: Efficient implementation of n-body atomic interactions
• Dismai-Bench: Benchmarking and designing generative models using disordered materials and interfaces
• Dynamical Blockade Optimizing via Particle Swarm Optimization Algorithm
• Three metallic BN polymorphs: 1D multi-threaded conduction in 3D network
• Determining ground states of alloy by a symmetry-based classification
• Optical Properties of C$-$rich (${}^{12}$C, SiC and FeC) Dust Layered Structure of Massive Stars
• Pressure-induced Superconductivity in dual-topological semimetal Pt2HgSe3
• Sensitivity-enhanced magnetometry using nitrogen-vacancy ensembles via adaptively complete transitions overlapping
• Superconductivity in SrB3C3 clathrate
• Electronic and vibrational spectroscopy of miscible MgO-ZnO ternary alloys
• A Tetrahedron-tiling Method for Crystal Structure Prediction
• Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction
• XtalOpt Version 14: Variable-Composition Crystal Structure Search for Functional Materials Through Pareto Optimization
• AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment
• Experimental Syntheses of Sodalite-like Clathrate EuH${}_6$ and EuH${}_9$ at Extreme Pressures
• Prediction of Stable Ground-State Uranium Nitrides at Ambient and High Pressures
• Transmission of radio-frequency waves and nuclear magnetic resonance in lanthanum superhydrides
• Superconductivity in barium hydrides via incorporation of light elements
• Real-space study of the optical absorption in alternative phases of silicon
• Composition based crystal materials symmetry prediction using machine learning with enhanced descriptors
• Promising photovoltaic efficiency of a layered silicon oxide crystal Si${}_3$O
• Substrate-induced half-metallic property in epitaxial silicene
• An improved particle swarm optimization algorithm and its application to search for new magnetic ground states in the Hubbard model
• Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization
• Projected gradient descent algorithm for $\text{ab initio}$ crystal structure relaxation under a fixed unit cell volume
• High-pressure hybrid materials that can store hydrogen in table salt
• LLM-driven discovery for carbon allotropes with bond-network entropy
• Atomistic Global Optimization X: A Python package for optimization of atomistic structures
• Inverse Design of Inorganic Electrides
• Unexpected Xe cations and superconductivity in Y-Xe compounds under pressure
• Choice of adaptive sampling strategy impacts state discovery, transition probabilities, and the apparent mechanism of conformational changes
• Molecular Precursors-Induced Surface Reconstruction at Graphene/Pt(111) Interfaces
• New Phase Transition of Lanthanum at High Pressure