We are happy to announce the first edition of CS2PA workshop, a series of hands-on tutorials on Crystal Structure Prediction & Machine-learned potentials. The worshop will be held from 10 to 14 june in Poitiers University (France). Registration is open online. Pre-registration before April 15 !
The workshop aims to introduce two powerful methods for finding the global (and local) minima of a potential energy surface, an evolutionary algorithm and an ab initio random generator. These are implemented in XtalOpt and AIRSS codes, respectively. These CSP searches, combined with periodic DFT calculations (or other energy calculation approaches), are applied to bulk compounds, 2D materials, polymers and so on.
In addition, the hands-on tutorials will focus on the concepts and technical recipes for generating interatomic potentials to speed up the PES scan and allow the investigation of large unit cells, binary/ternary systems and phase diagrams. Two techniques are presented, the machine-learning interatomic potential integrated in the XtalOpt code and the EDDP in the AIRSS code.
Finally, a computationally inexpensive on-the-fly trained model to approximate the base calculator and accelerate simulations will be presented (GPR Calculator). This approach can accelerate the characterization of transition states of the PES.
We have planned a 4.5-day workshop to practice these CSP codes combined with machine learned potentials and/or DFT calculations:
The CS2PA workshop will introduce the participants to the main concepts of this CSP field, and will focus in depth on the use of these CSP codes, the Machine Learned Interatomic Potentials machinery, and the atomistic simulation supported by on-the-fly surrogate model code. Dedicated (and home-grown) analysis tools will be presented.
Participants will have the opportunity to run their own simulations, to analyze the results and to discuss them with their peers.
Researchers with a proven experience in standard DFT and/or ab initio calculations can participate in this tutorial.
If you have no experience in periodic DFT calculations, you will have the opportunity to discover a periodic DFT code during a 2.5 -day hands-on tutorial organised in Poitiers prior to CS2PA. This DFT school is ES'PA 2025. Electronic Structures: a Practical Approach (4-5-6 June 2025), see our announcement.
Daily lectures covering both basic and advanced topics will bridge the gap between theory and simulation, followed by tutorials where participants will use the CSP codes to search for crystal structures.
Participants will receive detailed tutorials on structure prediction for crystals, surfaces and nanoparticles, and how to analyze the rich data provided by this method using specially developed advanced tools . A preliminary program is available here.
Please note that a contributed poster session and short scientific presentations will be organized, with ample time for discussion and social events.
The number of places is limited to 30. A selection will therefore be made. Please register before 15 April. Welcome to CS2PA 2025 (and ESPA 2025, our DFT School 4-6 June)!
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