D&U Meeting 2022

Design Factory Building. Credit: Aalto University / Mikko Raskinen

The GAP Developers & Users Meeting 2022 will be the first GAP D&U Meeting to be organized. It will take place at Aalto University, Finland, on August 2nd-5th 2022 at the Design Factory in the Otaniemi campus.

The meeting will feature three sessions: GAP School, Advances in Methodology, and Applications. The registration is free of charge thanks to our sponsors: CECAM-FI, BIG-MAP and Aalto University’s departments of Applied Physics, Electrical Engineering and Automation, and Chemistry and Materials Science.


  • Miguel Caro (Aalto University)
  • Albert Bartók (Warwick University)
  • Gábor Csányi (University of Cambridge)
  • Antti Karttunen (Aalto University)
  • Andrea Sand (Aalto University)

Invited speakers

These are the invited speakers for the GAP D&U Meeting 2022. Check the program for presentation topics.

  • Livia Pártay (Warwick University).
  • Noam Bernstein (Naval Research Laboratory).
  • Jesper Byggmästar (University of Helsinki).
  • Bingqing Cheng (IST Austria).
  • James Darby (University of Cambridge).
  • Volker Deringer (University of Oxford).
  • Elena Gelžinytė (University of Cambridge).
  • Jan Kloppenburg (Aalto University).
  • Tamás Stenczel (University of Cambridge).

In addition, some of the organizers will also deliver the lectures during the tutorial day.


The final meeting’s program will be posted here later. Below is the overall meeting format, with three main parts: the GAP School (day 1), Advances (day 2) and Applications (day 3). There is a closing session on the morning of day 4.

August 2nd (Tuesday)

August 3rd (Wednesday)

August 4th (Thursday)

August 5th (Friday)

9:30 - 10:00

Intro lecture 1

Gábor Csányi

"ML force fields: a dispatch from the trenches"

Invited talk

Livia Pártay

"Nested sampling: what can we learn about an interatomic potential?" (abstract)

Contributed talk

Joe Morrow

"Indirect learning of interatomic potential for accelerated materials simulation" (abstract)

Session chair:

Gábor Csányi

Invited talk

Volker Deringer

"From GAP models to inorganic materials chemistry"

Contributed talk

Konstantinos Konstantinou

"Combining GAP-driven molecular dynamics and electronic-structure calculations for the identification of defects in amorphous Ge2Sb2Te5" (abstract)

Session chair:

Livia Pártay

Wrap-up Session (in Suomenlinna)

10:00 - 10:30

10:30 - 11:00

Coffee break

Coffee break

Coffee break

Free time in Suomenlinna

11:00 - 11:30

Intro lecture 2

Albert Bartók

"Gaussian Approximation Potentials: implementation and practical considerations"

Invited talk

James Darby

"Compressing local atomic neighbourhood descriptors"

Contributed talk

Rina Ibragimova

"General-purpose interatomic GAP for carbon and hydrogen" (abstract)

Session chair:

Albert Bartók

Invited talk

Jesper Byggmästar

"Simple and fast tabulated GAPs for many-element alloys and radiation damage"

Contributed talk

Cem Sevik

"Gaussian approximation potentials for accurate thermal properties of 2-dimensional materials" (abstract)

Session chair:

Andrea Sand

11:30 - 12:00

12:00 - 12:30

Lunch (not organized)

Lunch (not organized)

Lunch (not organized)

Organized lunch @ Restaurant Suomenlinnan Panimo

12:30 - 13:00

13:00 - 13:30

13:30 - 14:00

14:00 - 14:30

Intro lecture 3

Miguel Caro

"Ingredients for making robust and transferable GAPs"

Invited talk

Jan Kloppenburg

"Automated high-throughput workflows for CuAu Nanoparticles"

Contributed talk

Carsten Staacke

"Tackling structural complexity in Li2S-P2S5 solid-state electrolytes using machine learning" (abstract)

Session chair:

Volker Deringer

Invited talk

Elena Gelžinytė

"ML Interatomic Potentials for closed- and open-shell hydrocarbons"

Contributed talk

Zakariya El-Machachi

"Exploring amorphous graphene with machine-learned potentials" (abstract)

Session chair: Cem Sevik

14:30 - 15:00

15:00 - 15:30

Coffee break

Coffee break

Coffee break

15:30 - 16:00

Hands-on session 1

Miguel Caro & Albert Bartók

"Very basic GAP simulations"

Invited talk

Bingqing Cheng (virtual)

"Mapping materials and molecules using SOAP"

Contributed talk

Richard Jana

"A general purpose GAP for Fe" (abstract)

Session chair:

Antti Karttunen

Invited talk

Noam Bernstein (virtual)

"Structure-search based machine-learning potentials from an automated workflow"

Contributed talk

Paulina Pršlja

"Stability of GAP driven Cu-based alloys for electrochemical applications" (abstract)

Session chair:

Xi Chen

16:00 - 16:30

16:30 - 17:00

Posters & Tutorial on high-throughput GAP workflows (Elena Gelžinytė)

17:00 - 17:30

Hands-on session 2

Patricia Hernández-León

"Visualizing atomic datasets using cluster-based multidimensional scaling embedding" (abstract)

Hands-on session 3

Tamás Stenczel

"Extendable On-the-Fly GAP Acceleration in
Castep MD" (abstract)

17:30 - 18:00

18:00 - 18:30


18:30 - 19:00

19:00 - 19:30

Dinner @ Fat Lizard Restaurant

19:30 - 20:00

20:00 - 20:30

20:30 - 21:00


Design Factory. Credit: Aalto university.

The GAP D&U Meeting 2022 will take place at the Aalto University Design Factory, in the Otaniemi campus. The address is Betonimiehenkuja 5 C, 02150 Espoo, Finland.

There are limited on-campus accommodation options in Otaniemi. Fortunately, Aalto University can be easily reached from central Helsinki by Metro (a ~10 minutes ride). Depending on where you are staying, you may want to consider purchasing a weekly pass from HSL, the metropolitan transport service of the Helsinki region. The most convenient way to use public transportation is via the HSL mobile app (download it from you Apple or Android app store).

Helsinki Metro lines (click to enlarge). Credit: HSL.
Local services at the Aalto Otaniemi campus

Most of the services (groceries, pharmacy, etc.) at the Otaniemi campus are located in the A Bloc, which is the same building that contains the metro station. You can find a range of canteen and restaurants (and even a couple of pubs) on campus. Some are located at the A Bloc and others can be found all over the campus; for a full list follow this link. We have 2-hour lunch breaks, which gives you plenty of time to explore the campus. If you are quick, you may even make it to Helsinki for lunch and be back on time for the next talk.

Wrap-up session
Aerial view of Suomenlinna (click to enlarge). Credit: Suomen Ilmankuva Oy

The wrap-up session on the last day will take place at the fortress island of Suomenlinna, at the Ballast Room (Paarlastihuone, number 2 on this map). Suomenlinna can be easily reached by ferry from downtown Helsinki using the HSL commuting system of the metropolitan area (i.e., you can use the same travel card/mobile app as for bus, metro and tram services). The ferry trip takes about 15 minutes and there are services every 20 to 40 minutes. Follow these links for more information on Suomenlinna, the ferry services and the Ballast Room.


NamePoster title
Vlad CarareAtomistic understanding of the liquid-liquid phase transition in sulphur” (abstract)
Kim EklundCrystal structure prediction with hybrid DFT and USPEX evolutionary algorithm” (abstract)
Mohammed GuerboubAssessment of the performance of GAP-type machine learning potentials for the description of the structure and thermal properties of Ge-Sb-Te amorphous systems” (abstract)
Xu HanInvestigations of the Polysulfide Conversion Mechanism via Gaussian Approximation Potentials” (abstract)
Hendrik HeenenInvestigation of Metal/Water Interfaces at Large Scales using Machine Learning Potentials” (abstract)
Guoda LiepuoniuteDevelopment of Machine Learning Model for silicon-amorphous carbon anodes in lithium-ion battery applications” (abstract)
Raju LipinSurface Pourbaix diagrams and Hydrogen Adsorption: a first-principles study of Defective Palladium Surfaces” (abstract)
Aoife LucidInterfacial thermal transport in Bi2Te3: the impact of twin boundaries” (abstract)
Felix-Cosmin MocanuLow energy excitations in model glass formers” (abstract)
Heikki MuhliMany-body dispersion for machine learning inter-atomic potentials using local parametrization” (abstract)
Apinya NgoipalaTheoretical Insights into the Palladium-Hydrogen Systems: Hydrogen Atom Adsorption and Absorption in Low Index Surfaces” (abstract)
Felix RicciusMachine Learning interatomic potential for
metallic and oxidized copper surfaces
” (abstract)
Firas ShuaibFirst-principles and machine learning modeling of (TeO2)1−x (Na2O)x glass/glass-ceramic materials” (abstract)
Florentino SilvaComparing Statistical Learning Methods for Prediction Most Stable Cation Distributions Multiferroic Bi6TixFeyMnzO18 Systems” (abstract)
Sina StockerGaussian Approximation Potentials for Surface Catalysis” (abstract)
Martin VondrákKernel Charge Equilibration: Learning Charge Distributions in Materials and Molecules” (abstract)
Hao WanExploration of IrO2 electrocatalyst deactivation via machine learning potentials” (abstract)
Yanzhou WangThe structure of nanoporous carbon from GAP-MD simulation” (abstract)
Steve WansiFirst-principles and machine-learning interatomic potential molecular dynamics for GeSe2 glass: structural analysis” (abstract)
Simon Wengert“Take Two: Δ-Machine Learning for Molecular Co-Crystals” (abstract)

Full list of participants

Cristian-Vasile AchimCSC, Finlandcristian-vasile.achim@csc.fi
Muhammad AsgharAalto University, Finlandimran.asghar@aalto.fi
Albert BartókWarwick University, Finlandalbert.bartok-partay@warwick.ac.uk
Noam BernsteinNaval Research Laboratory, USAnoam.bernstein@nrl.navy.mil
Jesper ByggmästarUniversity of Helsinki, Finlandjesper.byggmastar@helsinki.fi
Vlad CarareUniversity of Cambridge, UKvc381@cam.ac.uk
Miguel CaroAalto University, Finlandmiguel.caro@aalto.fi
Ludovico Caveglia CurtilAalto University, Finlandludovico.cavegliacurtil@aalto.fi
Xi ChenAalto University, Finlandxi.6.chen@aalto.fi
Bingqing ChengIST Austria
Gábor CsányiUniversity of Cambridge, UK
James DarbyUniversity of Cambridge, UK
Volker DeringerUniversity of Oxford, UKvolker.deringer@chem.ox.ac.uk
Kim EklundAalto University, Finlandkim.eklund@aalto.fi
Zakariya El-MachachiUniversity of Oxford, UKzakariya.el-machachi@chem.ox.ac.uk
Azimatu FangnonAalto University, Finlandazimatu.fangnon@aalto.fi
Elena GelzinyteUniversity of Cambridge, UKeg475@cam.ac.uk
Mohammed GuerboubUniversity of Strasbourg-CNRS, Francemohammed.guerboub@ipcms.unistra.fr
Xu HanFritz Haber Institute, Germanyxhan@fhi-berlin.mpg.de
Hendrik HeenenFritz Haber Institute, Germanyheenen@fhi.mpg.de
Anni HeinolainenAalto University, Finlandanni.heinolainen@aalto.fi
Patricia Hernández-LeónAalto University, Finlandpatricia.hernandezleon@aalto.fi
Rina IbragimovaAalto University, Finlandrina.ibragimova@aalto.fi
Richard JanaAalto University, Finlandrichard.jana@aalto.fi
Nityasagar JenaUniversity of Mons, Belgium
Antti KarttunenAalto University, Finlandantti.karttunen@aalto.fi
Jan KloppenburgAalto University, Finland
Konstantinos KonstantinouUniversity of Tampere, Finlandkonstantinos.konstantinou@tuni.fi
Tomi LaurilaAalto University, FinlandTomi.laurila@aalto.fi
Guoda LiepuoniuteUniversity of Cambridge, UKg.liepuoniute@gmail.com
Raju LipinUniversity of Limerick, Irelandraju.lipin@ul.ie
Aoife LucidTyndall National Institute, Irelandaoife.lucid@tyndall.ie
Felix-Cosmin MocanuÉcole Normale Supérieure-CNRS, Francefelix-cosmin.mocanu@phys.ens.fr
Joe MorrowUniversity of Oxford, UKjoe.morrow@chem.ox.ac.uk
Heikki MuhliAalto University, Finlandheikki.muhli@aalto.fi
Apinya NgoipalaUniversity of Limerick, Irelandapinya.ngoipala@ul.ie
Wilson NietoUniversity of Antwerp, Belgiumwilson.nieto@uantwerpen.be
Livia PártayWarwick University, Finlandlivia.bartok-partay@warwick.ac.uk
Paulina PrsljaAalto University, Finlandpaulina.prslja@aalto.fi
Felix RicciusFritz Haber Institute, Germanyriccius@fhi.mpg.de
Andrea SandAalto University, Finland
Cem SevikUniversity of Antwerp, BelgiumCem.Sevik@uantwerpen.be
Firas ShuaibUniversity of Limoges, Francefiras.shuaib_mohammed@unilim.fr
Florentino SilvaTyndall National Institute, Irelandflorentino.silva@tyndall.ie
Marie SmirmanGeorge Mason University, USAmsmirman@gmu.edu
Carsten StaackeFritz Haber Institute, Germany
Tamas StenczelUniversity of Cambridge, UKtks32 (at) cam.ac.uk
Sina StockerFritz Haber Institute, Germanystocker@fhi.mpg.de
Jovana VlahovicUniversity of Antwerp, Belgiumjovana.vlahovic@uantwerpen.be
Martin VondrákFritz Haber Institute, Germanyvondrak@fhi-berlin.mpg.de
Hao WanFritz Haber Institute, Germanywan@fhi-berlin.mpg.de
Yanzhou WangAalto University, Finlandyanzhou.wang@aalto.fi
Steve WansiUniversity of Strasbourg-CNRS, Francestevedave.wansi@ipcms.unistra.fr
Simon WengertFritz Haber Institute, Germanywengert@fhi.mpg.de
Xiaoqi ZhangEPFL Valais Wallis, Switzerlandxiaoqi.zhang@epfl.ch


The GAP D&U Meeting is meant for both GAP experts and new or inexperienced users that would like to learn how GAP can help them solve their materials modeling question.

To apply to participate follow this link. Registration is free of charge thanks to financial support from our sponsors and will remain open until 31.05.2022. All the applications will be reviewed and the decision will be communicated soon after the deadline.

Unfortunately, we are not able to provide financial support to attend the meeting. Therefore, the participants will need to cover all the expenses related to travel and accommodation.


If you have any questions you can ask Miguel Caro by sending an email to miguel.caro@aalto.fi.