Machine Learning, High Throughput, and Materials Discovery

Presentations

• Developing accurate and efficient machine-learning potentials to bridge the gap between theory and experiments for understanding short-range order in complex semiconductor alloys

  ORAL

  March 17, 2025, 3:00 PM – March 17, 2025, 3:12 PM

  Publication: [1] Boxiao Cao, Shuda Chen, Xiaochen Jin, and Tianshu Li, "Short-range order in GeSn alloy", ACS Applied Materials & Interfaces, 12, 57245 (2020).
  https://doi.org/10.1021/acsami.0c18483
  
  [2] Xiaochen Jin, Shuda Chen, and Tianshu Li, "Short-range Order in SiSn Alloy Enriched by Second Nearest-neighbor Repulsion", Physical Review Materials 5, 104606 (2021)
  https://doi.org/10.1103/PhysRevMaterials.5.104606
  
  [3] Xiaochen Jin, Shunda Chen, Tianshu Li, "Coexistence of two types of short-range order in Si–Ge–Sn medium-entropy alloys", Communications Materials 3, 66 (2022)
  https://www.nature.com/articles/s43246-022-00289-5
  
  [4] Shunda Chen, Xiaochen Jin, Wanyu Zhao, and Tianshu Li, "Intricate short-range order in GeSn alloys revealed by atomistic simulations with highly accurate and efficient machine-learning potentials", Physical Review Materials 8, 043805 (2024) https://doi.org/10.1103/PhysRevMaterials.8.043805
  
  [5] Yunfan Liang, Shunda Chen, Xiaochen Jin, Damien West, Shui-Qing Yu, Tianshu Li, and Shengbai Zhang, "Group IV topological quantum alloy and the role of short-range order: the case of Ge-rich Ge1-xPbx", npj Computational Materials 10, 82 (2024)
  https://www.nature.com/articles/s41524-024-01271-0
  
  [6] Xiaochen Jin, Shunda Chen, and Tianshu Li, "Enabling type I lattice-matched heterostructures in SiGeSn alloys through engineering composition and short-range order: A first-principles perspective", IEEE Journal of Selected Topics in Quantum Electronics (2024) https://doi.org/10.1109/JSTQE.2024.3419713
  
  [7] Shang Liu, Yunfan Liang, Haochen Zhao, Nirosh M. Eldos, Jin-Hee Bae, Omar Concepcion, Xiaochen Jin, Shunda Chen, Alejandra Cuervo Covian, Xiaoxin Wang, Tianshu Li, Yuping Zeng, Dan Buca, Shui-Qing Yu, Gregory J. Salamo, Shengbai Zhang, Jifeng Liu, "Comparison of short-range order in GeSn grown by molecular beam epitaxy and chemical vapor deposition", under review in Materials Today Nano.
  https://doi.org/10.48550/arXiv.2407.02767
  
  [8] Shang Liu#, Shunda Chen#, Jin-Hee Bae, Omar Concepcion, Xiaochen Jin, Ilias Bikmukhametov, Alejandra Cuervo Covian, Xiaoxin Wang, Cory T. Cline, Austin Akey, Haochen Zhao, Yuping Zeng, Jonathan D. Poplawsky, Tianshu Li, Dan Buca, Shui-Qing Yu, Jifeng Liu, "Atomic short-range order in SiGeSn alloys", under review in Nature Communications. https://doi.org/10.21203/rs.3.rs-4909892/v1
  
  [9] Lilian M Vogl#, Shunda Chen#, Peter Schweizer, Xiaochen Jin, Shui-Qing Yu, Jifeng Liu, Tianshu Li, Andrew M Minor, "Identification of Short-Range Order Motifs", submitted to Science.
  

  Presenters

  • Shunda Chen

    • George Washington University

  Authors

  • Shunda Chen

    • George Washington University

  • Xiaochen Jin

    • George Washington University

  • Lilian Vogl

    • University of California, Berkeley

  • Shang Liu

    • Dartmouth College

  • Shui-Qing Yu

    • University of Arkansas

  • Jifeng Liu

    • Dartmouth College

  • Andrew M Minor

    • University of California, Berkeley

  • Tianshu Li

    • George Washington University

  View abstract →

• Novel fast Li-ion conductors for solid-state electrolytes from first-principles

  ORAL

  March 17, 2025, 3:12 PM – March 17, 2025, 3:24 PM

  Publication: Novel fast Li-ion conductors for solid-state electrolytes from first-principles. Tushar Thakur, Loris Ercole and Nicola Marzari; to be submitted 2025

  Presenters

  • Tushar Thakur

    • Ecole Polytechnique Federale de Lausanne

  Authors

  • Tushar Thakur

    • Ecole Polytechnique Federale de Lausanne

  • Loris Ercole

    • Ecole Polytechnique Federale de Lausanne

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

  View abstract →

• MC3D: The Materials Cloud FAIR and full-provenance first-principles database of experimentally known inorganics

  ORAL

  March 17, 2025, 3:24 PM – March 17, 2025, 3:36 PM

  Publication: Automated protocols and workflows for a curated database of computed electronic
  ground states of three-dimensional crystal structures (in-preparation)

  Presenters

  • Michail Minotakis

    • Paul Scherrer Institut (PSI)

  Authors

  • Michail Minotakis

    • Paul Scherrer Institut (PSI)

  • Marnik Bercx

    • Paul Scherrer Institut (PSI)

  • Timo Reents

    • Paul Scherrer Institut (PSI)

  • Sebastiaan P Huber

    • École Polytechnique Fédérale de Lausanne
    • Ecole Polytechnique Federale de Lausanne (EPFL)

  • Kristjan Eimre

    • Ecole Polytechnique Federale de Lausanne (EPFL)

  • Flaviano José dos Santos

    • Paul Scherrer Institut
    • Paul Scherrer Institut (PSI)

  • Gabriel M Nascimento

    • Ecole Polytechnique Federale de Lausanne (EPFL)

  • Davide Grassano

    • Ecole Polytechnique Federale de Lausanne (EPFL)

  • Giovanni Pizzi

    • Paul Scherrer Institute
    • Paul Scherrer Institut, Materials software and data group
    • Paul Scherrer Institut (PSI)

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

  View abstract →

• Interfacial Energy and Coherency Strain Energy DFT-Database for Coherent Isostructural Interfaces

  ORAL

  March 17, 2025, 3:36 PM – March 17, 2025, 3:48 PM

  Presenters

  • Adolfo Salgado-Casanova

    • Northwestern University

  Authors

  • Adolfo Salgado-Casanova

    • Northwestern University

  • Jacob Pietryga

    • Northwestern University

  • Yi Xia

    • Portland State University
    • Northwestern University

  • Christopher M Wolverton

    • Northwestern University

  View abstract →

• The electronic-structure genome of inorganic crystals

  ORAL

  March 17, 2025, 3:48 PM – March 17, 2025, 4:00 PM

  Publication: [1] J. Qiao, G. Pizzi and N. Marzari, npj Comput Mater 9, 208 (2023).
  [2] J. Qiao, G. Pizzi and N. Marzari, npj Comput Mater 9, 206 (2023).

  Presenters

  • Junfeng Qiao

    • École Polytechnique Fédérale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)

  Authors

  • Junfeng Qiao

    • École Polytechnique Fédérale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)

  • Giovanni Pizzi

    • Paul Scherrer Institute
    • Paul Scherrer Institut, Materials software and data group
    • Paul Scherrer Institut (PSI)

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

  View abstract →

• Hubbard corrections from first-principles made easy via automated and reproducible workflows

  ORAL

  March 17, 2025, 4:00 PM – March 17, 2025, 4:12 PM

  Presenters

  • Lorenzo Bastonero

    • University of Bremen

  Authors

  • Lorenzo Bastonero

    • University of Bremen

  • Cristiano Malica

    • University of Bremen

  • Eric Macke

    • University of Bremen

  • Marnik Bercx

    • Paul Scherrer Institute
    • École Polytechnique Fédérale de Lausanne

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

  • Iurii Timrov

    • Paul Scherrer Institut
    • Paul Scherrer Institute

  • Sebastiaan P Huber

    • École Polytechnique Fédérale de Lausanne
    • Ecole Polytechnique Federale de Lausanne (EPFL)

  View abstract →

• Orchestrating Interatomic Potential Training and Analysis

  ORAL

  March 17, 2025, 4:12 PM – March 17, 2025, 4:24 PM

  Presenters

  • Kyle M Bushick

    • Lawrence Livermore National Laboratory

  Authors

  • Kyle M Bushick

    • Lawrence Livermore National Laboratory

  • Fikret Aydin

    • Lawrence Livermore National Laboratory

  • Josh Vita

    • Lawrence Livermore National Laboratory

  • Nathan Keilbart

    • Lawrence Livermore National Laboratory

  • Logan Williams

    • Lawrence Livermore National Laboratory

  • Eric Fuemmeler

    • University of Minnesota

  • Amit Gupta

    • University of Minnesota

  • Claire Waters

    • University of Minnesota

  • Ilia Nikiforov

    • University of Minnesota

  • Yonatan Kurniawan

    • Brigham Young University

  • Ellad B Tadmor

    • University of Minnesota

  • Tomas Oppelstrup

    • Lawrence Livermore National Laboratory

  • Vincenzo Lordi

    • Lawrence Livermore National Laboratory

  View abstract →

• Effect of substitutional and antisite defects on the mechanical and thermal properties of shape-memory alloy NiTi

  ORAL

  March 17, 2025, 4:24 PM – March 17, 2025, 4:36 PM

  Presenters

  • Diego A Juarez

    • University of Texas at El Paso

  Authors

  • Diego A Juarez

    • University of Texas at El Paso

  • Cesar Diaz

    • University of Texas at El Paso

  • Jorge A Munoz

    • University of Texas at El Paso

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• Automated computational workflows for muon spin spectroscopy

  ORAL

  March 17, 2025, 4:36 PM – March 17, 2025, 4:48 PM

  Publication: IJ Onuorah et al., arXiv preprint arXiv:2408.16722 (2024)

  Presenters

  • Miki Bonacci

    • Paul Scherrer Institut

  Authors

  • Miki Bonacci

    • Paul Scherrer Institut

  • Ifeanyi J Onuorah

    • University of Parma

  • Muhammad M Isah

    • University of Bologna

  • Marcello Mazzani

    • University of Parma

  • Roberto De Renzi

    • University of Parma

  • Giovanni Pizzi

    • Paul Scherrer Institute
    • Paul Scherrer Institut, Materials software and data group
    • Paul Scherrer Institut (PSI)

  • Pietro Bonfa

    • University of Parma

  View abstract →

• Data-Driven Discovery of Non-Aqueous Proton Conductors for Polymer Electrolytes Using Density Functional Theor

  ORAL

  March 17, 2025, 4:48 PM – March 17, 2025, 5:00 PM

  Presenters

  • Yifan Liu

    • Oak Ridge National Laboratory

  Authors

  • Yifan Liu

    • Oak Ridge National Laboratory

  • Debjyoti bhattacharya

    • Pennsylvania State University

  • Wesley F Reinhart

    • Pennsylvania State University

  • Valentino R Cooper

    • Oak Ridge National Laboratory

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• Screening of Energy-Degenerate Polymorphic Crystals A₂M₂M'Q₄: A New Strategy for Achieving Ultralow Thermal Conductivity

  ORAL

  March 17, 2025, 5:00 PM – March 17, 2025, 5:12 PM

  Publication: 1. Zhi Li, Yukun Liu, Michael Viti, Shima Shahabfar, Vinayak Dravid, Mercouri G. Kanatzidis, and Christopher Wolverton. Screening of Energy-Degenerate Polymorphic Crystals A2M2M'Q4: A New Strategy for Achieving Ultralow Thermal Conductivity. (In preparation)

  Presenters

  • Zhi Li

    • Northwestern University

  Authors

  • Zhi Li

    • Northwestern University

  • Yukun Liu

    • Northwestern University

  • Michael Viti

    • Northwestern University

  • Shima Shahabfar

    • Northwestern University

  • Vinayak D. Dravid

    • Northwestern University

  • Mercouri G Kanatzidis

    • Northwestern University
    • Department of Chemistry, Northwestern University

  • Christopher M Wolverton

    • Northwestern University

  View abstract →

• Discovering new stable "mayenite-like" electrides using high-throughput computational screening

  ORAL

  March 17, 2025, 5:12 PM – March 17, 2025, 5:24 PM

  Presenters

  • Yang Huang

    • Dartmouth College

  Authors

  • Yang Huang

    • Dartmouth College

  • Geoffroy Hautier

    • Dartmouth College

  View abstract →