ASE Workshop: Software Development for Atomic Scale Modeling - Chalmers 2019

The ASE package has seen continuous growth over several years and is now employed and supported by a very active community of users and developers. This fall, we are therefore organizing a workshop that will be held at Chalmers University of Technology in Gothenburg, Sweden from November 19-22, 2019. The objectives are to

  • gather the community of both users and developers

  • present new features

  • showcase packages built on ASE

  • discuss future developments

The workshop will feature

  • presentations by developers

  • contributed posters

  • a hackathon

as well as customized tutorials that allow users to learn about more advanced applications.

The workshop is open to doctoral and Master students, post-doctoral as well as senior researchers who are interested in software for atomic scale simulation in general and the ASE package in particular.


To join the workshop please fill the registration form. We have currently more registrations than there is space, but we are looking for a larger place. You can still fill the registration form to show interest, but please wait for further information from the organizers. The deadline for registration and abstracts is October 21, 2019. Please note that space is limited. There is no registration fee but the attendees need to cover travel, accommodation, and other costs themselves. If you have any questions, please contact the organizers at


The workshop will take place at Chalmers University of Technology (Physics building, Kemigården 1) in Gothenburg, Sweden.

Gothenburg is reachable by train, bus, plane, or ferry, and the city has an extensive public transportation network, which can be explored with a travel planner.

Possible accommodation options within walking distance from the venue include SGS Veckobostäder (more affordable rooms) and hotels (the closest ones are Quality Hotel Panorama and Elite Park Avenue Hotel). Further options are also available for a stay in Gothenburg.


Tentative schedule

Tuesday 19 Nov

Wednesday 20 Nov

Thursday 21 Nov

Friday 22 Nov



Invited talks









Invited talks

Invited talks










Poster session





Maxime Van den Bossche, Institut des Nanosciences de Paris, France

Global crystal structure optimization with ASE (and with a little help from DFTB)

Jinhyun Chang, Technical University of Denmark, Denmark

Erik Fransson, Chalmers University of Technology, Sweden

Development of softwares for atomic-scale modeling: Cluster expansions and force constants

Morten Gjerding, Technical University of Denmark, Denmark

Eric Hermes, Sandia National Laboratories, USA

Seeking Saddle Points with Sella

Adam J. Jackson, STFC Rutherford Appleton Laboratory, UK

Use all the codes! Enabling portable researchers

Florian Knoop, Fritz-Haber-Institut, Berlin, Germany

Mikael Kuisma, University of Jyväskylä, Finland

Ask Hjorth Larsen, Universidad del País Vasco UPV/EHU, Spain

Marko Melander, University of Jyväskylä, Finland

Theory and modeling electrochemical thermodynamics and kinetics: The Grand Canonical Approach

Jens Jørgen Mortensen, Technical University of Denmark, Denmark

Michael Walter, Albert-Ludwigs-Universität Freiburg, Germany

Kirsten T. Winther, Stanford University, USA

Applications of the ASE database: Efficient calculational workflows and data sharing


  • Paul Erhart, Chalmers University of Technology, Sweden

  • Tuomas Rossi, Chalmers University of Technology, Sweden

  • Ask Hjorth Larsen, University of the Basque Country, Spain

  • Jens Jørgen Mortensen, Technical University of Denmark, Denmark

  • Kristian Sommer Thygesen, Technical University of Denmark, Denmark

For questions, please contact the organizers at