Jekyll2025-09-21T10:21:15+00:00https://pyiron.org/feed.xmlpyironAn interactive development environment (IDE) for computational materials science.{"name"=>nil, "email"=>nil, "twitter"=>nil}Electric field induced formation of a two-dimensional adatom gas on cryogenic Li surfaces2025-09-19T00:00:00+00:002025-09-19T00:00:00+00:00https://pyiron.org/publications/2025/09/19/Li-surfaceShyam KatnagalluA high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries2025-09-15T00:00:00+00:002025-09-15T00:00:00+00:00https://pyiron.org/publications/2025/09/15/hts-grainboundariesHan Lin Mai32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery2025-08-29T00:00:00+00:002025-08-29T00:00:00+00:00https://pyiron.org/publications/2025/08/29/llmYoel ZimmermannFaceting transition in aluminum as a grain boundary phase transition2025-08-25T00:00:00+00:002025-08-25T00:00:00+00:00https://pyiron.org/publications/2025/08/25/al-grainboundaryYoonji ChoiInformation-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials2025-07-07T00:00:00+00:002025-07-07T00:00:00+00:00https://pyiron.org/publications/2025/07/07/entropyAparna P. A. SubramanyamMagnetism in iron alloys: methodological advances for thermodynamics, defects, and kinetics2025-06-16T00:00:00+00:002025-06-16T00:00:00+00:00https://pyiron.org/publications/2025/06/16/ironTilmann HickelTutorial at Los Alamos National Laboratory2025-06-11T00:00:00+00:002025-06-11T00:00:00+00:00https://pyiron.org/news/workshop/2025/06/11/los-alamos-national-laboratoryAs part of his yearly visits to Los Alamos National Laboratory Jan Janssen gave a tutorial on the new functionality added to the pyiron workflow framework. The tutorial covered the introduction to the pyiron job classes on the example of the LAMMPS simulation code, followed by the map-reduced based analysis of a large number simulation using the pyiron table class and finally the implementation of new pyiron job classes. In the last part particularly highlighted the recently introduced job decorator which simplifies the conversion of Python functions to pyiron jobs.

The material for the workshop is available in the Github repository and as Jupyter book.

]]>{"name"=>nil, "email"=>nil, "twitter"=>nil}Automated generation of structure datasets for machine learning potentials and alloys2025-06-07T00:00:00+00:002025-06-07T00:00:00+00:00https://pyiron.org/publications/2025/06/07/assystMarvin PoulData-Driven Kinetic Reaction Networks for Separation Chemistry2025-05-13T00:00:00+00:002025-05-13T00:00:00+00:00https://pyiron.org/publications/2025/05/13/separation-chemistryJiyoung LeeHierarchical Gaussian process-based Bayesian optimization for materials discovery in high entropy alloy spaces2025-05-01T00:00:00+00:002025-05-01T00:00:00+00:00https://pyiron.org/publications/2025/05/01/gaussianSk Md Ahnaf Akif Alvi