CALYPSO: a method for crystal structure prediction

Abstract

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major techniques (e.g. particle-swarm optimization algorithm, symmetry constraints on structural generation, bond characterization matrix on elimination of similar structures, partial random structures per generation on enhancing structural diversity, and penalty function, etc) for global structural minimization from scratch. All of these techniques have been demonstrated to be critical to the prediction of global stable structure. We have implemented these techniques into the CALYPSO code. Testing of the code on many known and unknown systems shows high efficiency and high successful rate of this CALYPSO method [Wang et al., Phys. Rev. B 82 (2010) 094116][1]. In this paper, we focus on descriptions of the implementation of CALYPSO code and why it works.

accepted in Computer Physics Communications

References in corpus (2)

• High-pressure phases of silane
• A Periodic Genetic Algorithm with Real-Space Representation for Crystal Structure and Polymorph Prediction

Cited by in corpus (184)

• A Universal Graph Deep Learning Interatomic Potential for the Periodic Table
• The metallization and superconductivity of dense hydrogen sulfide
• 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 materials properties without crystal structure: Deep representation learning from stoichiometry
• Generative adversarial networks (GAN) based efficient sampling of chemical space for inverse design of inorganic materials
• Superconducting hydrides under pressure
• Cs in high oxidation states and as a p-block element
• Deep Potentials for Materials Science
• Adaptive Genetic Algorithm for Crystal Structure Prediction
• Superconductivity in Li6P electride
• Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach
• High-energy-density and superhard nitrogen-rich B-N compounds
• Hexagonal Ti2B2 monolayer: A Promising Anode Material Offering High Rate Capability for Li-Ion and Na-Ion Batteries
• High-Temperature Superconductivity in Alkaline and Rare Earth Polyhydrides at High Pressure: A Theoretical Perspective
• Tellurium Hydrides at High Pressures: High-temperature Superconductors
• Hydrogen "penta-graphene-like" structure stabilized by hafnium: a high-temperature conventional superconductor
• Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures
• Prediction of high-Tc superconductivity in ternary lanthanum borohydrides
• PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis
• Dissociation products and structures of solid H2S at strong compression
• A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction
• Efficient Bayesian Inference of Atomistic Structure in Complex Functional Materials
• Accelerating computational materials discovery with artificial intelligence and cloud high-performance computing: from large-scale screening to experimental validation
• A fingerprint based metric for measuring similarities of crystalline structures
• Pressure-induced Superconductivity at 32 K in MoB2
• Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface
• Crystal Diffusion Variational Autoencoder for Periodic Material Generation
• 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
• Metallic Icosahedron Phase of Sodium at Terapascal Pressures
• Room Temperature Superconductivity: the Roles of Theory and Materials Design
• 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
• Ephemeral data derived potentials for random structure search
• Extending Shannon's Ionic Radii Database Using Machine Learning
• Design of a multifunctional polar metal via first-principles high-throughput structure screening
• Global optimization of atomistic structure enhanced by machine learning
• Deep learning generative model for crystal structure prediction
• Pressure-induced metallization and superconducting phase in ReS2
• Stable Xenon Nitride at High Pressures
• ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
• 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
• N${}_2$H: A Novel Polymeric Hydronitrogen as a High Energy Density Material
• Data-Driven Prediction of Complex Crystal Structures of Dense Lithium
• MAISE: Construction of neural network interatomic models and evolutionary structure optimization
• Type-I and type-II Nodal Lines Coexistence in the Antiferromagnetic monolayer CrAs${}_2$
• Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
• Predicted superconductivity and superionic state in the electride Li${}_5$N under high pressure
• 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
• Construction of crystal structure prototype database: methods and applications
• As-Li electrides under high pressure: superconductivity, plastic, and superionic states
• Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure
• Electron-phonon coupling superconductivity in 2D orthorhombic MB6 (M=Mg, Ca) and hexagonal MB6 (M=Mg, Ca, Sc, Ti, Sr, Y)
• Bulk and Two-dimensional Silver and Copper Monohalides: A Unique Class of Materials with Modest Ionicity/Covalency and Ferroelasticity/Multiferroicity
• Multiferroic materials based on transition-metal dichalcogenides: Potential platform for reversible control of Dzyaloshinskii-Moriya interaction and skyrmion via electric field
• 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
• What Is Armchair-Zigzag Grain Boundary Structure in Graphene?
• Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
• Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials
• D-carbon: A New sp3 Carbon Allotrope
• SAMPLE: Surface structure search enabled by coarse graining and statistical learning
• Structural Diversity in Lithium Carbides
• Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
• MUSE: Multi-algorithm collaborative crystal structure prediction
• Design and Synthesis of Clathrate LaB8 with Superconductivity
• Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH${}_6$ octahedra
• High-$T_c$ superconducting hydrides formed by LaH${}_{24}$ and YH${}_{24}$ cage structures as basic blocks
• Leading components and pressure-induced color changes in N-doped lutetium hydride
• 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
• Crystal Structures and Properties of Iron Hydrides at High Pressure
• Modulating Super-Exchange Strength to Achieve Robust Ferromagnetic Couplings in Two-Dimensional Semiconductors
• Two-dimensional Iron Monocarbide with Planar Hypercoordinate Iron and Carbon
• Realization of a two-dimensional checkerboard lattice in monolayer Cu${}_2$N
• Two-dimensional Boron Monosulfides: Semiconducting and Metallic Polymorphs
• Novel high pressure structures and superconductivity of niobium disulfide
• Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
• FLAME: a library of atomistic modeling environments
• Effect of dopant ordering on the stability of ferroelectric hafnia
• Ab initio study of the structural, vibrational and optical properties of potential parent structures of nitrogen-doped lutetium hydride
• Machine Learning and Data-Driven Methods in Computational Surface and Interface Science
• Cesium-involved electron transfer and electron-electron interaction in high-pressure metallic CsPbI3
• Evolutionary construction of formation energy convex hull: Practical scheme and application to carbon-hydrogen binary system
• Accelerating inverse crystal structure prediction by machine learning: a case study of carbon allotropes
• Hyperspatial optimisation of structures
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• Computational Design of Moiré Assemblies Aided by Artificial Intelligence
• ${\mathcal{P}}^2$: Combining pressure and electrochemistry to synthesize superhydrides
• Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
• Visualising energy landscapes through manifold learning
• An Efficient DFT Solver for Nanoscale Simulations and Beyond
• Novel 2D Silica Monolayers with Tetrahedral and Octahedral Configurations
• Geometrical Eigen-subspace Framework Based Molecular Conformation Representation for Efficient Structure Recognition and Comparison
• Densest binary sphere packings and phase diagram : revisited
• Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure
• Sn(II)-containing phosphates as optoelectronic materials
• Densest ternary sphere packings
• Superconducting LaP2H2 with graphenelike phosphorus layers
• Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides
• Monolayer and bilayer PtCl${}_3$: Energetics, magnetism, and band topology
• Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory
• Boron aggregation in the ground states of boron-carbon fullerenes
• 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
• Crystal Structure Prediction Supported by Incomplete Experimental Data
• First Principles Prediction Unveils High-T${}_c$ Superconductivity in YSc${}_2$H${}_{24}$ Cage Structures
• Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure
• Graphene-like quaternary compound SiBCN: a new wide direct band gap semiconductor predicted by a first-principles study
• MagGene: A genetic evolution program for magnetic structure prediction
• Ultrahigh Pressure Superconductivity in Molybdenum Disulfide
• Theoretical Prediction of High-Temperature Superconductivity in SrAuH${}_3$ at Ambient Pressure
• Ab initio prediction of an order-disorder transition in Mg${}_2$GeO${}_4$: implication for the nature of super-Earth's mantles
• Hydride Units Filled B--C Clathrate: A New Pathway for High-Temperature Superconductivity at Ambient Pressure
• Prediction of surface reconstructions using MAGUS
• High-pressure structural study of a-Mn: solving a three decades-old mystery
• Discovery of superconductivity in technetium-borides at moderate pressures
• Prediction of a Two-dimensional Sulfur Nitride (S3N2) Solid for Nanoscale Optoelectronic Applications
• Cascading symmetry constraint during machine learning-enabled structural search for sulfur induced Cu(111)-$(\sqrt{43}\times \sqrt{43})$ surface reconstruction
• Global optimization in the discrete and variable-dimension conformational space: The case of crystal with the strongest atomic cohesion
• Prediction of novel final phases in aged uranium-niobium alloys
• ElasTool: An automated toolkit for elastic constants calculation
• Prediction of the Reactivity of Argon with Xenon under High Pressure
• Crystal structure prediction of (quasi-)two-dimensional lead halide perovskites
• AlphaCrystal: Contact map based crystal structure prediction using deep learning
• First-principles study on Pr-doped Bilayer Nickelate La3Ni2O7
• Pre-training, fine-tuning, and distillation (PFD): Automatically generating machine learning force fields from universal models
• Ternary superhydrides under pressure of Anderson's theorem: Near-record superconductivity in (La,Sc)H${}_{12}$
• Generative Adversarial Networks for Crystal Structure Prediction
• Candidate structure for the H${}_2$-PRE phase of solid hydrogen
• Prediction of Stable Ground-State Binary Sodium-Potassium Interalkalis under High Pressures
• Aspects of strong electron-phonon coupling in superconductivity of compressed metal hydrides MH6 with Im-3m structure
• Motif based high-throughput structure prediction of superconducting monolayer titanium boride
• 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
• Enhancing crystal structure prediction by combining computational and experimental data via graph networks
• Prediction of Novel High Pressure H2O-NaCl and Carbon Oxide Compounds with Symmetry-Driven Structure Search Algorithm
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Atomically thin mononitrides SiN and GeN: new two-dimensional semiconducting materials
• BP_5 Monolayer with Multiferroicity and Negative Poisson's Ratio: A Prediction by Global Optimization Method
• Strain Tunable Intrinsic Ferromagnetic in 2D Square CrBr${}_2$
• Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model
• Dismai-Bench: Benchmarking and designing generative models using disordered materials and interfaces
• High Pressure Superconducting transition in Dihydride BiH${}_2$ with Bismuth Open-Channel Framework
• Three metallic BN polymorphs: 1D multi-threaded conduction in 3D network
• Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure
• The structure of thin boron nanowires predicted using evolutionary computations
• Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
• The Icosahedral (H${}_2{)}_{13}$ Supermolecule
• Pressure-induced Superconductivity in dual-topological semimetal Pt2HgSe3
• Superconductivity in SrB3C3 clathrate
• Superconductivity in barium hydrides via incorporation of light elements
• RAFFLE: Active learning accelerated interface structure prediction
• Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction
• Prediction of Stable Ground-State Uranium Nitrides at Ambient and High Pressures
• Stability and superconductivity of K-Y-H hydrides under high pressure
• Electronic and vibrational spectroscopy of miscible MgO-ZnO ternary alloys
• Experimental Syntheses of Sodalite-like Clathrate EuH${}_6$ and EuH${}_9$ at Extreme Pressures
• New zirconium hydrides predicted by structure search method based on first principles calculations
• What can one learn about material structure given a single first-principles calculation?
• Pressure-induced transitions in FePS${}_3$: Structural, magnetic and electronic properties
• Substrate-induced half-metallic property in epitaxial silicene
• Three-dimensional honeycomb carbon: Junction line distortion and novel emergent fermions
• High-pressure hybrid materials that can store hydrogen in table salt
• Inverse Design of Inorganic Electrides
• From Polyhedra to Crystals: A Graph-Theoretic Framework for Crystal Structure Generation
• Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization
• Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems
• Discovery of a new magnesium iron boride Mg4Fe1.1B13.9 in the Mg-Fe-B-N system
• Theoretical Study on the Structural and Thermodynamic Properties of U-He compounds under High Pressure
• Computational design of a new layered superconductor LaOTlF2
• A first principles study of high pressure phase diagram of bismuth at 0 ~14 GPa based on structure search and quasi-harmonic approximation
• Stability and electronic properties of two-dimensional gallium
• Planar Hexacoordinate Silicon
• New Phase Transition of Lanthanum at High Pressure
• Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
• GEWUM: General Exploration Workflow for the Utopia of Materials: A Unified Platform for Automated Structure Generation, Selection, and Validation
• Unexpected Xe cations and superconductivity in Y-Xe compounds under pressure
• ZnSnS3 : Structure Prediction, Ferroelectricity, and Solar Cell Applications