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RESEARCH PAPER · Physical Review Materials · 2021

High-throughput crystal structure solution using prototypes

Sean D. Griesemer, Logan T. Ward, Chris M. Wolverton

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High-throughput crystal structure solution using prototypesOriginalTCSP: a Template-Based Crystal Structure Prediction Algorithm for Materials Discovery32Toward machine learning for microscopic mechanisms: A formula search for crystal structure stability based on atomic properties7Reflections on one million compounds in the open quantum materials database (OQMD)49Mapping superconductivity in high-pressure hydrides: The Superhydra project24Creation of crystal structure reproducing X-ray diffraction pattern without using database20Discovery of 2D Materials using Transformer Network‐Based Generative Design16Accelerating the prediction of stable materials with machine learning104Oxygen Vacancy Formation Energy in Metal Oxides: High-Throughput Computational Studies and Machine-Learning Predictions60Structural modeling of oxygen-fluorine ordering in transition metal inorganic oxyfluorides0Discovery of excellent ultraviolet nonlinear optical materials in chlorates and bromates with highly stereochemically active lone pairs12High-Pressure Behavior of Ca 2 SnO 4 , Sr 2 SnO 4 , and Zn 2 SnO 49Synthesis and Characterization of High-Energy Anti-Perovskite Compounds Cs3X[B12H12] Based on Cesium Dodecahydro-Closo-Borate with Molecular Oxoanions (X− = [NO3]−, [ClO3]− and [ClO4]−)7Challenges in High-Throughput Inorganic Materials Prediction and Autonomous Synthesis115A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)7A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)0Triangular Lattice of Ho 3+ with S eff = 1/2 in Antiferromagnetic KHoSe 22DFT investigation of optoelectronic and thermoelectric features of Ba2Ce(Sn,Pt)O6 double perovskites37Mechanochemical Synthesis, Structure, and Ionic Conductivity of K2NaYCl6 and KNa2YCl60On the Structure of Tl2Pb(SO4)2 and Crystal Chemistry of Thallium‐Containing Sulfates0Crystal Composition Transformer: Self‐Learning Neural Language Model for Generative and Tinkering Design of Materials28Improving thermodynamic stability of double perovskites with machine learning: The role of cation composition28Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition6Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering8Structural, Electronic, and Magnetic Curiosities of an Unprecedented Chromate (II)2Identifying crystal structures beyond known prototypes from x-ray powder diffraction spectra7Different magnitudes of second-order Jahn-Teller effect in isostructural NaMO2F2 (M = Nb, Ta) oxyfluorides4Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides8Unusual Inclusions and Genesis of Microdiamonds from the Zelenyi Yar Neogene Placer (the Ukrainian Shield): a TEM Study1Wide-ranging predictions of new stable compounds powered by recommendation engines12Étude du système Ga2O3-Gd2O3-Nb2O5 : vers de nouvelles céramiques transparentes de type niobate pour le moyen infrarouge0Synthesis, Crystal Structure, and Optical Properties of the Barium meta-Pertechnetate Ba[TcO4]22Pressure induced physical properties of lead-free double perovskite Ba2GdBiO6 for optoelectronic applications3Three Deep-UV Phosphate Optical Materials with Interesting Structural Evolution0Structures of phosphonitrides in light of the extended Zintl–Klemm concept2Geographic-style maps with a local novelty distance help navigate in the materials space6A quantitative criterion for evidencing predicted compounds in high-throughput powder X-ray diffraction data: Illustration with half-antiperovskite0Crystal structures and electronic structures of SrSiSe 3 and BaGeSe 30Series of phosphate nonlinear optical materials containing active metal ions with short cut-off edges0Equivariant diffusion solution for inorganic crystal structure determination from powder X-ray diffraction data1Generalizable machine-learned interatomic potential for all-inorganic halide double perovskites1Understanding Ionic Transport in LiFeO2 Polymorphs: Pathways to Enhancing Lithium-Ion Battery Performance0Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation0Crystal structure and basic properties of dirhenate quantum materials0

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

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  2. Toward machine learning for microscopic mechanisms: A formula search for crystal structure stability based on atomic properties

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  3. Reflections on one million compounds in the open quantum materials database (OQMD)

    Journal of Physics Materials · 2022-06-23

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  4. Mapping superconductivity in high-pressure hydrides: The Superhydra project

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    Santanu Saha, Simone Di Cataldo, Federico Giannessi, Alessio Cucciari, Wolfgang von der Linden, Lilia Boeri

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  5. Creation of crystal structure reproducing X-ray diffraction pattern without using database

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  6. Discovery of 2D Materials using Transformer Network‐Based Generative Design

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  7. Accelerating the prediction of stable materials with machine learning

    Nature Computational Science · 2023-11-09

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  8. Oxygen Vacancy Formation Energy in Metal Oxides: High-Throughput Computational Studies and Machine-Learning Predictions

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  9. Structural modeling of oxygen-fluorine ordering in transition metal inorganic oxyfluorides

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  10. Discovery of excellent ultraviolet nonlinear optical materials in chlorates and bromates with highly stereochemically active lone pairs

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  11. High-Pressure Behavior of Ca 2 SnO 4 , Sr 2 SnO 4 , and Zn 2 SnO 4

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  12. Synthesis and Characterization of High-Energy Anti-Perovskite Compounds Cs3X[B12H12] Based on Cesium Dodecahydro-Closo-Borate with Molecular Oxoanions (X− = [NO3]−, [ClO3]− and [ClO4]−)

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  13. Challenges in High-Throughput Inorganic Materials Prediction and Autonomous Synthesis

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    Josh Leeman, Yuhan Liu, Joseph W. Stiles, S. Lee, Prajna Bhatt, Leslie Mareike Schoop, Robert G. Palgrave

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  14. A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)

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  15. A New Family of High Oxidation State Antiperovskite Nitrides: La3MN5 (M=Cr, Mn and Mo)

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  16. Triangular Lattice of Ho 3+ with S eff = 1/2 in Antiferromagnetic KHoSe 2

    ACS Applied Electronic Materials · 2024-05-14

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  17. DFT investigation of optoelectronic and thermoelectric features of Ba2Ce(Sn,Pt)O6 double perovskites

    Materials Chemistry and Physics · 2024-05-22

    Mudassir Ishfaq, Shatha A. Aldaghfag, Muhammad Zahid, Muhammad Shahzad Yaseen, Nasser S. Awwad

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  18. Mechanochemical Synthesis, Structure, and Ionic Conductivity of K2NaYCl6 and KNa2YCl6

    The Journal of Physical Chemistry C · 2024-05-24

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  19. On the Structure of Tl2Pb(SO4)2 and Crystal Chemistry of Thallium‐Containing Sulfates

    Zeitschrift für anorganische und allgemeine Chemie · 2024-07-22

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  20. Crystal Composition Transformer: Self‐Learning Neural Language Model for Generative and Tinkering Design of Materials

    Advanced Science · 2024-08-05

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  21. Improving thermodynamic stability of double perovskites with machine learning: The role of cation composition

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  22. Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition

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  23. Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering

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  25. Identifying crystal structures beyond known prototypes from x-ray powder diffraction spectra

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  30. Étude du système Ga2O3-Gd2O3-Nb2O5 : vers de nouvelles céramiques transparentes de type niobate pour le moyen infrarouge

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  31. Synthesis, Crystal Structure, and Optical Properties of the Barium meta-Pertechnetate Ba[TcO4]2

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  32. Pressure induced physical properties of lead-free double perovskite Ba2GdBiO6 for optoelectronic applications

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  33. Three Deep-UV Phosphate Optical Materials with Interesting Structural Evolution

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  34. Structures of phosphonitrides in light of the extended Zintl–Klemm concept

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  35. Geographic-style maps with a local novelty distance help navigate in the materials space

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  36. A quantitative criterion for evidencing predicted compounds in high-throughput powder X-ray diffraction data: Illustration with half-antiperovskite

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  37. Crystal structures and electronic structures of SrSiSe 3 and BaGeSe 3

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  38. Series of phosphate nonlinear optical materials containing active metal ions with short cut-off edges

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  39. Equivariant diffusion solution for inorganic crystal structure determination from powder X-ray diffraction data

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  42. Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

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  43. Crystal structure and basic properties of dirhenate quantum materials

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