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RESEARCH PAPER · Digital Discovery · 2022

Free energy predictions for crystal stability and synthesisability

Kasper Tolborg, Johan Klarbring, Alex M. Ganose, Aron Walsh

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Free energy predictions for crystal stability and synthesisabilityOriginalAccessible chemical space for metal nitride perovskites25High-throughput identification of materials for silicon tandem solar cells0Imperfections are not 0 K: free energy of point defects in crystals59Models of orientational disorder in hybrid organic–inorganic piezoelectric materials7Reply to Comment on “Environmental Stability of Crystals: A Greedy Screening”0Ab Initio Prediction of Ultra‐Wide Band Gap BxAl1−xN Materials15Evaluating the harmonic approximation for the prediction of thermodynamic formation properties of solids8Exploring the High-Temperature Stabilization of Cubic Zirconia from Anharmonic Lattice Dynamics22Learned mappings for targeted free energy perturbation between peptide conformations3Low-Cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields11An equivariant graph neural network for the elasticity tensors of all seven crystal systems38Reinforcement Learning Assisted Crystal Structure Search under Complex Thermodynamic Constraints0Structural and thermodynamic properties of the Li 6 PS 5 Cl solid electrolyte using first-principles calculations3Thermodynamics of phase transitions in Zintl clusters from density functional theory: making and breaking of bonds in Ba 3 Ge 42Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations5Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber47Computationally Guided Synthesis of Battery Materials11Designing semiconductor materials and devices in the post-Moore era by tackling computational challenges with data-driven strategies33Has generative artificial intelligence solved inverse materials design?83Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation142Untangling high-temperature thermal expansion and lattice thermal conductivity behavior of vanadium using machine-learned molecular dynamics17Thermodynamic integration by statistically sampling ensembles of dynamically unstable solids without molecular dynamics3Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine2Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions5A high-throughput framework for lattice dynamics21Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction7High strength and ductility titanium alloy with bimodal micro-spherical/ultrafine lamellar structure tailored by semi-solid isothermal processing technology0Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Antiperovskites6Exploiting Transformer-Based Networks and Boosting Algorithms for Ultralow Compressible Boride Design0Unraveling the electronic, vibrational, thermodynamic, optical and piezoelectric properties of LiNbO 3 , LiTaO 3 and Li 2 NbTaO 6 from first-principles calculations6Interpretable machine learning approach for prediction of the vibrational free energy of materials0Engineering dielectric relaxor compensation for superior energy storage and photovoltaic performance1Novel approach to solid-state reaction between Ni and GaN by using pre-amorphization by implantation1Predicting the synthesizability of inorganic crystals by bridging crystal graphs and phonon dynamics0Accelerated composition optimization of hybrid perovskites via data-driven materials design, DFT calculations and synthesis4Thermodynamics of Sulfur Vacancy Formation in the Chalcogenide Perovskite BaZrS 34Novel KSiCl3 and LiSiBr3 Lead-free Halide Perovskite for Photovoltaic and Photocatalytic Applications: A DFT-based Study7Ab initio Monte Carlo prediction of chemical order and disorder in multicomponent MXenes1Entropy in materials design: modelling entropic stabilisation of crystalline materials1Interfacial Electric Fields from Contact Electrification Drive Nitrate Activation and Phenol Nitration0Interrogating the synthetic likelihood of metal–organic frameworks: a digital discovery perspective4Order–disorder phase transition and orientational defect formation in a hybrid organic–inorganic piezoelectric material1Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation4Lead-Free Halide Perovskites KSiI3 and RbSiI3: First-Principles Insights into Structural Stability, Optoelectronic Properties, and Photocatalytic Water-Splitting Potential1Computing Anharmonic Free Energies in Solids with Machine-Learning Interatomic Potentials0An Investigation into the Kinetic Persistence of TiO2 Polymorphs Using Machine-Learning-Driven Pathfinding in Crystal Configuration Space0Synthesizability: The Open Question in Digital MOF Discovery0

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  1. Accessible chemical space for metal nitride perovskites

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  2. High-throughput identification of materials for silicon tandem solar cells

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  3. Imperfections are not 0 K: free energy of point defects in crystals

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  4. Models of orientational disorder in hybrid organic–inorganic piezoelectric materials

    Journal of Materials Chemistry C · 2023-01-01

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  5. Reply to Comment on “Environmental Stability of Crystals: A Greedy Screening”

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  6. Ab Initio Prediction of Ultra‐Wide Band Gap BxAl1−xN Materials

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  7. Evaluating the harmonic approximation for the prediction of thermodynamic formation properties of solids

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  8. Exploring the High-Temperature Stabilization of Cubic Zirconia from Anharmonic Lattice Dynamics

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  9. Learned mappings for targeted free energy perturbation between peptide conformations

    The Journal of Chemical Physics · 2023-09-22

    Soohaeng Yoo Willow, Lulu Kang, David D. L. Minh

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  10. Low-Cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields

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  11. An equivariant graph neural network for the elasticity tensors of all seven crystal systems

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  12. Reinforcement Learning Assisted Crystal Structure Search under Complex Thermodynamic Constraints

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  13. Structural and thermodynamic properties of the Li 6 PS 5 Cl solid electrolyte using first-principles calculations

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  14. Thermodynamics of phase transitions in Zintl clusters from density functional theory: making and breaking of bonds in Ba 3 Ge 4

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  15. Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations

    The Journal of Chemical Physics · 2024-01-05

    Namrata Jaykhedkar, Roman Bystrický, Milan Sýkora, Tomáš Bučko

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  16. Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber

    Joule · 2024-03-11

    Zhenkun Yuan, Diana Dahliah, Muhammad Rubaiat Hasan, Gideon Kassa, Andrew Pike, Shaham Quadir, Romain Claes, Cierra Chandler, Yihuang Xiong, Victoria Kyveryga, Philip Yox, Gian‐Marco Rignanese, Ismaïla Dabo, Andriy Zakutayev, David P. Fenning, Obadiah G. Reid, Sage R. Bauers, Jifeng Liu, Kirill A. Kovnir, Geoffroy Hautier

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  17. Computationally Guided Synthesis of Battery Materials

    ACS Energy Letters · 2024-05-22

    Nathan J. Szymanski, Christopher J. Bartel

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  18. Designing semiconductor materials and devices in the post-Moore era by tackling computational challenges with data-driven strategies

    Nature Computational Science · 2024-05-23

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  19. Has generative artificial intelligence solved inverse materials design?

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  20. Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation

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  21. Untangling high-temperature thermal expansion and lattice thermal conductivity behavior of vanadium using machine-learned molecular dynamics

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  22. Thermodynamic integration by statistically sampling ensembles of dynamically unstable solids without molecular dynamics

    Physical review. B./Physical review. B · 2024-10-07

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  23. Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine

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  24. Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions

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  25. A high-throughput framework for lattice dynamics

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  26. Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction

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  28. Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Antiperovskites

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  36. Thermodynamics of Sulfur Vacancy Formation in the Chalcogenide Perovskite BaZrS 3

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  37. Novel KSiCl3 and LiSiBr3 Lead-free Halide Perovskite for Photovoltaic and Photocatalytic Applications: A DFT-based Study

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  39. Entropy in materials design: modelling entropic stabilisation of crystalline materials

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