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• Electric field induced formation of a two-dimensional adatom gas on cryogenic Li surfaces

  Shyam Katnagallu | Samuel Henrique Mattoso | Huan Zhao | Se-Ho Kim | Jing Yang | Baptiste Gault | Christoph Freysoldt | Jörg Neugebauer

  Phys. Rev. B 112, 115426

  September 19, 2025

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• A high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries

  Han Lin Mai | Xiang-Yuan Cui | Tilmann Hickel | Jörg Neugebauer | Simon P. Ringer

  Acta Materialia, Volume 297, 121288

  September 15, 2025

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• 32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

  Yoel Zimmermann | Adib Bazgir | Alexander Al-Feghali | Mehrad Ansari | Joshua Bocarsly | L. Catherine Brinson | Yuan Chiang | Defne Circi | Min-Hsueh Chiu | Nathan Daelman | Matthew L. Evans | Abhijeet S. Gangan | Janine George | Hassan Harb | Ghazal Khalighinejad | Sartaaj Takrim Khan | Sascha Klawohn | Magdalena Lederbauer | Soroush Mahjoubi | Bernadette Mohr | Seyed Mohamad Moosavi | Aakash Naik | Aleyna Beste Ozhan | Dieter Plessers | Aritra Roy | Fabian Schöppach | Philippe Schwaller | Carla Terboven | Katharina Ueltzen | Yue Wu | Shang Zhu | Jan Janssen | Calvin Li | Ian Foster | Ben Blaiszik

  Machine Learning Science and technology

  August 29, 2025

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• Faceting transition in aluminum as a grain boundary phase transition

  Yoonji Choi | Tobias Brink

  Phys. Rev. Materials 9, 083607

  August 25, 2025

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• Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials

  Aparna P. A. Subramanyam | Danny Perez

  npj Computational Materials, Volume 11, Number 218

  July 07, 2025

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• Magnetism in iron alloys: methodological advances for thermodynamics, defects, and kinetics

  Tilmann Hickel | Sergiy Divinski | Sergei Starikov | Frédéric Soisson | Christian Mény | Omkar Hegde | Marius Gerlitz | Gladice Magnifouet | Anton Schneider | Cyrille Barreteau | Isabelle Mirebeau | Van Truong Tran | Georg Daniel Förster | Alexis Front | Aleksei Egorov | Gerhard Wilde | Hakim Amara | Thomas Hammerschmidt | Matous Mrovec | Véronique Pierron-Bohnes | Ralf Drautz | Chu-Chun Fu

  International Journal of Materials Research, Volume 116, Issue 6

  June 16, 2025

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• Automated generation of structure datasets for machine learning potentials and alloys

  Marvin Poul | Liam Huber | Jörg Neugebauer

  npj Computational Materials, Volume 11, Number 174

  June 07, 2025

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• Data-Driven Kinetic Reaction Networks for Separation Chemistry

  Jiyoung Lee | Logan J. Augustine | Graeme Henkelman | Ping Yang | Danny Perez

  J. Chem. Theory Comput. 2025, 21, 10, 5182–5193

  May 13, 2025

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• Hierarchical Gaussian process-based Bayesian optimization for materials discovery in high entropy alloy spaces

  Sk Md Ahnaf Akif Alvi | Jan Janssen | Danial Khatamsaz | Danny Perez | Douglas Allaire | Raymundo Arróyave

  Acta Materialia, Volume 289, 120908

  May 01, 2025

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• When more data hurts: Optimizing data coverage while mitigating diversity-induced underfitting in an ultrafast machine-learned potential

  Jason B. Gibson | Tesia D. Janicki | Ajinkya C. Hire | Chris Bishop | J. Matthew D. Lane | Richard G. Hennig

  Phys. Rev. Materials 9, 043802

  April 22, 2025

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• StahlDigital: Ontology-Based Workflows for the Steel Industry

  Franz Roters | Ahmed Aslam | Yang Bai | Matthias Büschelberger | Kirill Bulert | Alexander Butz | Tilmann Hickel | Tushar Jogi | Silke Klitschke | Michael Martin | Lars-Peter Meyer | Lukas Morand | Yoav Nahshon | Norman Radtke | Ujjal Saikia | Andreas Trondl | Alexander Wessel | Paul Zierep | Dirk Helm

  Advanced Engineering Materials, Volume 27, Issue 8

  February 26, 2025

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• An Ontology-Augmented Digital Twin for Fiber-Reinforced Polymer Structures at the Example of Wind Turbine Rotor Blades

  Marc Luger | Alexander Seidel | Ursula Pähler | Sebastian Schröck | Peter Hofmann | Sebastian Kölbl | Klaus Drechsler

  Advanced Engineering Materials, Volume 27, Issue 8

  January 15, 2025

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• Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative

  Simon Bekemeier | Celso Ricardo Caldeira Rêgo | Han Lin Mai | Ujjal Saikia | Osamu Waseda | Markus Apel | Felix Arendt | Alexander Aschemann | Bernd Bayerlein | Robert Courant | Gordian Dziwis | Florian Fuchs | Ulrich Giese | Kurt Junghanns | Mohamed Kamal | Lukas Koschmieder | Sebastian Leineweber | Marc Luger | Marco Lukas | Jürgen Maas | Jana Mertens | Björn Mieller | Ludger Overmeyer | Norbert Pirch | Jan Reimann | Sebastian Schröck | Philipp Schulze | Jörg Schuster | Alexander Seidel | Oleg Shchyglo | Marek Sierka | Frank Silze | Simon Stier | Marvin Tegeler | Jörg F. Unger | Matthias Weber | Tilmann Hickel | Jörg Schaarschmidt

  Advanced Engineering Materials, Volume 27, Issue 8

  January 13, 2025

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• Computational screening of transition metal-nitrogen-carbon materials as electrocatalysts for CO2 reduction

  Megan C. Davis | Wilton J.M. Kort-Kamp | Edward F. Holby | Piotr Zelenay | Ivana Matanovic

  Electrochimica Acta, Volume 510, 145357

  January 10, 2025

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• Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

  Li-Fang Zhu | Fritz Körmann | Qing Chen | Malin Selleby | Jörg Neugebauer | Blazej Grabowski

  npj Computational Materials, Volume 10, Number 274

  November 29, 2024

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• Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations

  Jan Janssen | Edgar Makarov | Tilmann Hickel | Alexander V. Shapeev | Jörg Neugebauer

  npj Computational Materials, Volume 10, Number 263

  November 19, 2024

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• On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity

  Thomas J. Summers | Michael G. Taylor | Logan J. Augustine | Jan Janssen | Danny Perez | Enrique R. Batista | Ping Yang

  JACS Au, 5, 2, 631–641

  November 18, 2024

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• From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows

  Sarath Menon | Yury Lysogorskiy | Alexander L. M. Knoll | Niklas Leimeroth | Marvin Poul | Minaam Qamar | Jan Janssen | Matous Mrovec | Jochen Rohrer | Karsten Albe | Jörg Behler | Ralf Drautz | Jörg Neugebauer

  npj Computational Materials, Volume 10, Number 261

  November 17, 2024

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• Efficient Parametrization of Transferable Atomic Cluster Expansion for Water

  Eslam Ibrahim | Yury Lysogorskiy | Ralf Drautz

  Journal of Chemical Theory and Computation, Volume 20, Issue 24

  October 21, 2024

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• mamonca: magnetic Monte Carlo code

  Osamu Waseda | Tilmann Hickel | Jörg Neugebauer

  Journal of Open Source Software, 9(100), 6194

  August 15, 2024

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• Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models

  Jing Yang | Mira Todorova | Jörg Neugebauer

  J. Chem. Phys. 160, 164715

  April 25, 2024

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• General purpose potential for glassy and crystalline phases of Cu-Zr alloys based on the ACE formalism

  Niklas Leimeroth | Jochen Rohrer | Karsten Albe

  Phys. Rev. Materials 8, 043602

  April 16, 2024

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• Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles

  Li-Fang Zhu | Prashanth Srinivasan | Yilun Gong | Tilmann Hickel | Blazej Grabowski | Fritz Körmann | Jörg Neugebauer

  Phys. Rev. B 109, 094110

  March 15, 2024

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• Diffusion-controlled growth and microstructural evolution between Pt and Pd containing B2-NiAl bondcoats and Ni-based single crystal superalloy

  Neelamegan Esakkiraja | Aditya Vishwakarma | Surendra K Makineni | Vikram Jayaram | Tilmann Hickel | Sergiy V. Divinski | Aloke Paul

  Acta Materialia, Volume 266, 119687

  March 01, 2024

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• Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model

  Raynol Dsouza | Marvin Poul | Liam Huber | Thomas D. Swinburne | Jörg Neugebauer

  Phys. Rev. B 109, 064108

  February 20, 2024

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• Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111)

  Sudarsan Surendralal | Mira Todorova | Jörg Neugebauer

  J. Chem. Theory Comput. 20, 5, 2192–2201

  February 07, 2024

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• Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re

  Aparna P. A. Subramanyam | Jan Jenke | Alvin N. Ladines | Ralf Drautz | Thomas Hammerschmidt

  Phys. Rev. Materials 8, 013803

  January 17, 2024

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• Atomic cluster expansion for a general-purpose interatomic potential of magnesium

  Eslam Ibrahim | Yury Lysogorskiy | Matous Mrovec | Ralf Drautz

  Phys. Rev. Materials 7, 113801

  November 17, 2023

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• Modeling solute-grain boundary interactions in a bcc Ti-Mo alloy using density functional theory

  Hariharan Umashankar | Daniel Scheiber | Vsevolod I. Razumovskiy | Matthias Militzer

  Computational Materials Science, Volume 229, 112393

  October 05, 2023

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• Architector for high-throughput cross-periodic table 3D complex building

  Michael G. Taylor | Daniel J. Burrill | Jan Janssen | Enrique R. Batista | Danny Perez | Ping Yang

  Nature Communications, Volume 14, Number 2786

  October 04, 2023

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• MLIP-3: Active learning on atomic environments with moment tensor potentials

  Evgeny Podryabinkin | Kamil Garifullin | Alexander Shapeev | Ivan Novikov

  J. Chem. Phys. 159, 084112

  August 28, 2023

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• Segregation to 𝛼2/𝛾 interfaces in TiAl alloys: A multiscale QM/MM study

  D. Gehringer | L. Huber | J. Neugebauer | D. Holec

  Phys. Rev. Materials 7, 063604

  June 23, 2023

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• FitSNAP: Atomistic machine learning with LAMMPS

  A. Rohskopf | C. Sievers | N. Lubbers | M.a. Cusentino | J. Goff | J. Janssen | M. McCarthy | D. Montes Oca de Zapiain | S. Nikolov | K. Sargsyan | D. Sema | E. Sikorski | L. Williams | A.p. Thompson | M.a. Wood

  Journal of Open Source Software, 8(84), 5118

  April 06, 2023

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• Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium

  Marvin Poul | Liam Huber | Erik Bitzek | Jörg Neugebauer

  Phys. Rev. B 107, 104103

  March 13, 2023

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• Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field

  Shyam Katnagallu | Christoph Freysoldt | Baptiste Gault | Jörg Neugebauer

  Phys. Rev. B 107, L041406

  January 20, 2023

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• Short range order in disordered spinels and the impact on cation vacancy transport

  Peter Hatton | Blas Pedro Uberuaga

  J. Mater. Chem. A, 11, 3471-3480

  January 11, 2023

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• Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials

  Tom Braeckevelt | Ruben Goeminne | Sander Vandenhaute | Sander Borgmans | Toon Verstraelen | Julian A. Steele | Maarten B. J. Roeffaers | Johan Hofkens | Sven M. J. Rogge | Veronique Van Speybroeck

  Chem. Mater. 2022, 34, 19, 8561–8576

  September 22, 2022

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• Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping

  Raynol Dsouza | Liam Huber | Blazej Grabowski | Jörg Neugebauer

  Phys. Rev. B 105, 184111

  May 26, 2022

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• Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

  Eduardo Mendive-Tapia | Jörg Neugebauer | Tilmann Hickel

  Phys. Rev. B 105, 064425

  February 17, 2022

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• Classification for transmission electron microscope images from different amorphous states using persistent homology

  Fumihiko Uesugi | Masashi Ishii

  Microscopy, Volume 71, Issue 3, Pages 161–168

  February 16, 2022

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• Impact of magnetic transition on Mn diffusion in 𝛼-iron: Correlative state-of-the-art theoretical and experimental study

  Omkar Hegde | Vladislav Kulitckii | Anton Schneider | Frédéric Soisson | Tilmann Hickel | Jörg Neugebauer | Gerhard Wilde | Sergiy Divinski | Chu-Chun Fu

  Phys. Rev. B 104, 184107

  November 10, 2021

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• Electrons Meet Alloy Development: A γ-TiAl-Based Alloy Showcase

  David Holec | Neda Abdoshahi | Dominik Gehringer | Lukas Hatzenbichler | Amin Sakic | Helmut Clemens

  Adcanced Engineering Materials, Volume 24, Issue 1, 2100977

  September 18, 2021

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• Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

  Yury Lysogorskiy | Cas van der Oord | Anton Bochkarev | Sarath Menon | Matteo Rinaldi | Thomas Hammerschmidt | Matous Mrovec | Aidan Thompson | Gábor Csányi | Christoph Ortner | Ralf Drautz

  npj Computational Materials Volume 7, Number 97

  June 28, 2021

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• Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces

  Sudarsan Surendralal | Mira Todorova | Jörg Neugebauer

  Phys. Rev. Lett. 126, 166802

  April 21, 2021

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• Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe

  Felix Lochner | Ilya M. Eremin | Tilmann Hickel | Jörg Neugebauer

  Phys. Rev. B 103, 054506

  February 15, 2021

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• A fully automated approach to calculate the melting temperature of elemental crystals

  Li-Fang Zhu | Jan Janssen | Shoji Ishibashi | Fritz Körmann | Blazej Grabowski | Joerg Neugebauer

  Computational Materials Science 187, 110065

  February 01, 2021

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• Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism

  Omkar Hegde | Maximilian Grabowski | Xie Zhang | Osamu Waseda | Tilmann Hickel | Christoph Freysoldt | Jörg Neugebauer

  Phys. Rev. B 102, 144101

  October 09, 2020

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• Generalized dipole correction for charged surfaces in the repeated-slab approach

  Christoph Freysoldt | Arpit Mishra | Michael Ashton | Joerg Neugebauer

  Physical Review B 102, 045403

  July 01, 2020

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• Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy

  Huan Zhao | Liam Huber | Wenjun Lu | Nicolas J. Peter | Dayong An | Frédéric De Geuser | Gerhard Dehm | Dirk Ponge | Joerg Neugebauer | Baptiste Gault | Dierk Raabe

  Physical Review Letters 124, 106102

  March 09, 2020

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• Phase transitions in titanium with an analytic bond-order potential

  Alberto Ferrari | Malte Schröder | Yury Lysogorskiy | Jutta Rogal | Matous Mrovec | Ralf Drautz

  Modelling and Simulation in Materials Science and Engineering, Volume 27, Number 8

  October 09, 2019

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• Ab initio vibrational free energies including anharmonicity for multicomponent alloys

  Blazej Grabowski | Yuji Ikeda | Prashanth Srinivasan | Fritz Körmann | Christoph Freysoldt | Andrew Ian Duff | Alexander Shapeev | Jörg Neugebauer

  npj Computational Materials, Volume 5, Number 80

  July 26, 2019

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• pyiron: An integrated development environment for computational materials science

  Jan Janssen | Sudarsan Surendralal | Yury Lysogorskiy | Mira Todorova | Tilmann Hickel | Ralf Drautz | Jörg Neugebauer

  Computational Materials Science 163, 24-26

  June 01, 2019

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