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.
Organizers
- 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.
Program
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 Volker Deringer "From GAP models to inorganic materials chemistry"
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"
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"
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"
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"
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"
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"
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) | |||
17:30 - 18:00 | ||||
18:00 - 18:30 | Posters | |||
18:30 - 19:00 | ||||
19:00 - 19:30 | Dinner @ Fat Lizard Restaurant | |||
19:30 - 20:00 | ||||
20:00 - 20:30 | ||||
20:30 - 21:00 |
Venue
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).
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
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.
Posters
| Name | Poster title |
|---|---|
| Vlad Carare | “Atomistic understanding of the liquid-liquid phase transition in sulphur” (abstract) |
| Kim Eklund | “Crystal structure prediction with hybrid DFT and USPEX evolutionary algorithm” (abstract) |
| Mohammed Guerboub | “Assessment 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 Han | “Investigations of the Polysulfide Conversion Mechanism via Gaussian Approximation Potentials” (abstract) |
| Hendrik Heenen | “Investigation of Metal/Water Interfaces at Large Scales using Machine Learning Potentials” (abstract) |
| Guoda Liepuoniute | “Development of Machine Learning Model for silicon-amorphous carbon anodes in lithium-ion battery applications” (abstract) |
| Raju Lipin | “Surface Pourbaix diagrams and Hydrogen Adsorption: a first-principles study of Defective Palladium Surfaces” (abstract) |
| Aoife Lucid | “Interfacial thermal transport in Bi2Te3: the impact of twin boundaries” (abstract) |
| Felix-Cosmin Mocanu | “Low energy excitations in model glass formers” (abstract) |
| Heikki Muhli | “Many-body dispersion for machine learning inter-atomic potentials using local parametrization” (abstract) |
| Apinya Ngoipala | “Theoretical Insights into the Palladium-Hydrogen Systems: Hydrogen Atom Adsorption and Absorption in Low Index Surfaces” (abstract) |
| Felix Riccius | “Machine Learning interatomic potential for metallic and oxidized copper surfaces” (abstract) |
| Firas Shuaib | “First-principles and machine learning modeling of (TeO2)1−x (Na2O)x glass/glass-ceramic materials” (abstract) |
| Florentino Silva | “Comparing Statistical Learning Methods for Prediction Most Stable Cation Distributions Multiferroic Bi6TixFeyMnzO18 Systems” (abstract) |
| Sina Stocker | “Gaussian Approximation Potentials for Surface Catalysis” (abstract) |
| Martin Vondrák | “Kernel Charge Equilibration: Learning Charge Distributions in Materials and Molecules” (abstract) |
| Hao Wan | “Exploration of IrO2 electrocatalyst deactivation via machine learning potentials” (abstract) |
| Yanzhou Wang | “The structure of nanoporous carbon from GAP-MD simulation” (abstract) |
| Steve Wansi | “First-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
| Name | Institution | |
|---|---|---|
| Cristian-Vasile Achim | CSC, Finland | cristian-vasile.achim@csc.fi |
| Muhammad Asghar | Aalto University, Finland | imran.asghar@aalto.fi |
| Albert Bartók | Warwick University, Finland | albert.bartok-partay@warwick.ac.uk |
| Noam Bernstein | Naval Research Laboratory, USA | noam.bernstein@nrl.navy.mil |
| Jesper Byggmästar | University of Helsinki, Finland | jesper.byggmastar@helsinki.fi |
| Vlad Carare | University of Cambridge, UK | vc381@cam.ac.uk |
| Miguel Caro | Aalto University, Finland | miguel.caro@aalto.fi |
| Ludovico Caveglia Curtil | Aalto University, Finland | ludovico.cavegliacurtil@aalto.fi |
| Xi Chen | Aalto University, Finland | xi.6.chen@aalto.fi |
| Bingqing Cheng | IST Austria | |
| Gábor Csányi | University of Cambridge, UK | |
| James Darby | University of Cambridge, UK | |
| Volker Deringer | University of Oxford, UK | volker.deringer@chem.ox.ac.uk |
| Kim Eklund | Aalto University, Finland | kim.eklund@aalto.fi |
| Zakariya El-Machachi | University of Oxford, UK | zakariya.el-machachi@chem.ox.ac.uk |
| Azimatu Fangnon | Aalto University, Finland | azimatu.fangnon@aalto.fi |
| Elena Gelzinyte | University of Cambridge, UK | eg475@cam.ac.uk |
| Mohammed Guerboub | University of Strasbourg-CNRS, France | mohammed.guerboub@ipcms.unistra.fr |
| Xu Han | Fritz Haber Institute, Germany | xhan@fhi-berlin.mpg.de |
| Hendrik Heenen | Fritz Haber Institute, Germany | heenen@fhi.mpg.de |
| Anni Heinolainen | Aalto University, Finland | anni.heinolainen@aalto.fi |
| Patricia Hernández-León | Aalto University, Finland | patricia.hernandezleon@aalto.fi |
| Rina Ibragimova | Aalto University, Finland | rina.ibragimova@aalto.fi |
| Richard Jana | Aalto University, Finland | richard.jana@aalto.fi |
| Nityasagar Jena | University of Mons, Belgium | |
| Antti Karttunen | Aalto University, Finland | antti.karttunen@aalto.fi |
| Jan Kloppenburg | Aalto University, Finland | |
| Konstantinos Konstantinou | University of Tampere, Finland | konstantinos.konstantinou@tuni.fi |
| Tomi Laurila | Aalto University, Finland | Tomi.laurila@aalto.fi |
| Guoda Liepuoniute | University of Cambridge, UK | g.liepuoniute@gmail.com |
| Raju Lipin | University of Limerick, Ireland | raju.lipin@ul.ie |
| Aoife Lucid | Tyndall National Institute, Ireland | aoife.lucid@tyndall.ie |
| Felix-Cosmin Mocanu | École Normale Supérieure-CNRS, France | felix-cosmin.mocanu@phys.ens.fr |
| Joe Morrow | University of Oxford, UK | joe.morrow@chem.ox.ac.uk |
| Heikki Muhli | Aalto University, Finland | heikki.muhli@aalto.fi |
| Apinya Ngoipala | University of Limerick, Ireland | apinya.ngoipala@ul.ie |
| Wilson Nieto | University of Antwerp, Belgium | wilson.nieto@uantwerpen.be |
| Livia Pártay | Warwick University, Finland | livia.bartok-partay@warwick.ac.uk |
| Paulina Prslja | Aalto University, Finland | paulina.prslja@aalto.fi |
| Felix Riccius | Fritz Haber Institute, Germany | riccius@fhi.mpg.de |
| Andrea Sand | Aalto University, Finland | |
| Cem Sevik | University of Antwerp, Belgium | Cem.Sevik@uantwerpen.be |
| Firas Shuaib | University of Limoges, France | firas.shuaib_mohammed@unilim.fr |
| Florentino Silva | Tyndall National Institute, Ireland | florentino.silva@tyndall.ie |
| Marie Smirman | George Mason University, USA | msmirman@gmu.edu |
| Carsten Staacke | Fritz Haber Institute, Germany | |
| Tamas Stenczel | University of Cambridge, UK | tks32 (at) cam.ac.uk |
| Sina Stocker | Fritz Haber Institute, Germany | stocker@fhi.mpg.de |
| Jovana Vlahovic | University of Antwerp, Belgium | jovana.vlahovic@uantwerpen.be |
| Martin Vondrák | Fritz Haber Institute, Germany | vondrak@fhi-berlin.mpg.de |
| Hao Wan | Fritz Haber Institute, Germany | wan@fhi-berlin.mpg.de |
| Yanzhou Wang | Aalto University, Finland | yanzhou.wang@aalto.fi |
| Steve Wansi | University of Strasbourg-CNRS, France | stevedave.wansi@ipcms.unistra.fr |
| Simon Wengert | Fritz Haber Institute, Germany | wengert@fhi.mpg.de |
| Xiaoqi Zhang | EPFL Valais Wallis, Switzerland | xiaoqi.zhang@epfl.ch |
Registration
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.
Contact
If you have any questions you can ask Miguel Caro by sending an email to miguel.caro@aalto.fi.
Sponsors
