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Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases

https://doi.org/10.1021/acs.jctc.3c00594

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups

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XtalOpt Version r12: An open-source evolutionary algorithm for crystal structure prediction

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MAISE: Construction of neural network interatomic models and evolutionary structure optimization

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PyXtal: A Python library for crystal structure generation and symmetry analysis

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Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M(cyclo-N5)x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal

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Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization

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TCSP: a Template-Based Crystal Structure Prediction Algorithm for Materials Discovery

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Geometric Deep Learning for Molecular Crystal Structure Prediction

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Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

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GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

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A New Allotrope of Nitrogen as High-Energy Density Material

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Novel Potassium Polynitrides at High Pressures

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The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

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Prediction of a New Layered Polymorph of FeS2 with Fe3+S2–(S22–)1/2 Structure

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Synthesis of Weaire–Phelan Barium Polyhydride

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Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides

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Metastable Superconductivity in Two-Dimensional IrTe 2 Crystals

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Computational Design and Theoretical Properties of WC 3 N 6 , an H-Free Melaminate and Potential Multifunctional Material

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Pressure-Induced Polymerization of CO2 in Lithium–Carbon Dioxide Phases

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Comparison of the Photoelectronic and Photocatalytic Activities of Various Anatase and Rutile Forms of Titania in Pure Liquid Organic Phases and in Aqueous Solutions

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Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms

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Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off

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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

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Growth far from equilibrium: Examples from III-V semiconductors

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Direct calorimetric verification of thermodynamic instability of lead halide hybrid perovskites

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Chemical accuracy for the van der Waals density functional

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Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures

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Special points for Brillouin-zone integrations

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Projector augmented-wave method

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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Generalized evolutionary metadynamics for sampling the energy landscapes and its applications

inferredcites →https://doi.org/10.1103/physrevb.95.121108openalex-snapshot

Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs

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Stable All-Nitrogen Metallic Salt at Terapascal Pressures

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Pressure-Induced Symmetry-Lowering Transition in Dense Nitrogen to Layered Polymeric Nitrogen (LP-N) with Colossal Raman Intensity

inferredcites →https://doi.org/10.1103/physrevlett.122.066001openalex-snapshot

Hexagonal Layered Polymeric Nitrogen Phase Synthesized near 250 GPa

inferredcites →https://doi.org/10.1103/physrevlett.124.216001openalex-snapshot

High-Pressure Polymeric Nitrogen Allotrope with the Black Phosphorus Structure

inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot

Generalized Gradient Approximation Made Simple

inferredcites →https://doi.org/10.1103/physrevlett.90.075503openalex-snapshot

Predicting Crystal Structures: The Parrinello-Rahman Method Revisited

inferredcites →https://doi.org/10.1103/physrevlett.93.125501openalex-snapshot

Prediction of New Phases of Nitrogen at High Pressure from First-Principles Simulations

inferredcites →https://doi.org/10.1103/physrevmaterials.1.063802openalex-snapshot

Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method

inferredcites →https://doi.org/10.1103/physrevresearch.5.013189openalex-snapshot

Targeting high symmetry in structure predictions by biasing the potential energy surface

inferredcites →https://doi.org/10.1103/physrevx.7.011017openalex-snapshot

Computer-Assisted Inverse Design of Inorganic Electrides

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The thermodynamic scale of inorganic crystalline metastability

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Optimization by Simulated Annealing

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.5372187openalex-extracted

Xtalopt Version 14: Variable-Composition Crystal Structure Search for Functional Materials Through Pareto Optimization

inferred← citeshttps://doi.org/10.1016/j.cpc.2024.109306openalex-snapshot

XtalOpt version 13: Multi-objective evolutionary search for novel functional materials

inferred← citeshttps://doi.org/10.1016/j.cpc.2025.109910openalex-snapshot

XtalOpt version 14: Variable-composition crystal structure search for functional materials through Pareto optimization

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04710openalex-snapshot

Capturing High-Energy Polymeric Nitrogen Structures Stabilized by Lutetium at Ambient Conditions

inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05317openalex-snapshot

Using Topology to Predict Electrides in the Solid State

inferred← citeshttps://doi.org/10.1021/jacs.5c09198openalex-snapshot

High-Pressure Synthesis of Two Pb3(C3N6) Polymorphs Featuring Fully Deprotonated [C3N6]6– Melaminate Anions

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Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction

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High Pressure Synthesis of Rubidium Superhydrides

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