Program

 Preliminary program of CS2PA 2025 

XO: open source XtalOpt code

AIRSS: open source Ab Initio Random Structures Searching ; EDDP: Ephemeral Data Derived Potentials

GPR:  An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations

Day 1.      Tuesday 10 June

8:30-9:00         Welcome (INSPE Hall) - registration of  participants

9:00-9:15        Gilles Frapper: Welcome to CS2PA 2025   

9:15-10:00      Morgan Redington: The XtalOpt code  

10:00 -10:30     Coffee break  (Hall INSPE)

10:30-12:30     Tutorial XO_1: Getting started with XtalOpt: fixed composition by Morgan Redington. Tutors: Stefano Racioppi and Busheng Wang 

12:30-14:00     Lunch @ campus

    Coffe break @ Conference center

14:00-14:30   Morgan Redington:  variable-composition Functionality 

14:30-16:00 Tutorial XO_2: multi-compositions by Morgan Redington. Tutors: Stefano Racioppi and Busheng Wang 

~16h Coffee break 

16:30-17:00  Tutorial XO_3 : Variable-composition  by Morgan Redington. Tutors: Stefano Racioppi & Busheng Wang 

18:00-19:00   XtalOpt installation party by Morgan Redington.  Tutors: Stefano Racioppi , Busheng Wang  and Sylvain Pitié

Social event 1

18:30-19:30: White wine tasting for newbies  + Poitou cheeses tasting by Frédéric Guégan; Assistants: Applied Quantum Chemistry team of IC2MP, Poitiers U., CNRS

Day 2.      Wednesday 11 June

9:00-10:00   Eva Zurek: Crystal Structure Prediction, Evolutionary Algorithms, and the XtalOpt code 

10:00-10:15   3' Flash presentation POSTER. chairman: Gilles Frapper

10:15-10:45 Coffee break - POSTER session @Hall INSPE

10:45-11:30 Multi-objective functionality in XtalOpt by Stefano Racioppi  & Busheng Wang

11:30-12:15 Tutorial XO_4 Universal Potentials  by Morgan Redington. Tutors: Stefano Racioppi & Busheng Wang 

12:30-14:00   Lunch @ campus

   Coffe break @ Conference center

14:00-14:30  Julia Contreras-Garcia: Predicting high Tc superconductors  

14:30-16:00  Tutorial XO_5:   Multi-objective 1 by  Busheng Wang . Tutors: Stefano Racioppi & Morgan Redington

~16h Coffee break 

16:30-18:00 Tutorial XO_6:   Multi-objective 2 by  Stefano Racioppi. Tutors: Morgan Redington & Busheng Wang 

18:00  - 19:00 FREESTYLE (Solving participants’ problems, answering questions)  Moderator Sylvain Pitié. Tutors: Morgan Redington, Stefano Racioppi & Busheng Wang 

Social event 2 

18:30-19:30: Red wine tasting for newbies + local meals (farci potevin, rillon...) by Frédéric Guégan; Assistants: Applied Quantum Chemistry team of IC2MP, Poitiers U., CNRS

Day 3.     Thursday  12 June

9:00-10:00    Chris Pickard: Ab initio Random Structure Search (AIRSS/EDDP) 

10:00-10:15   3' Flash presentation  POSTER ; chairman: Gilles Frapper

10:15-10:45  group photo @INSPE & Coffee break  - POSTER session @Hall INSPE

10:45-12:00   Tutorial AIRSS_1: Structure searching by AIRSS by Maéli Caussé, Peter Cooke & Chris Pickard

Lunch

Social Event 3, see program here

13:45 BUS leaving from Parc R+ (near Lunch CROUS Les Hurons brasserie)

20:00 french Cuisine dinner   

Day 4.      Friday 13 June

8:30-9:00 Welcome @ INSPE

9:00-9:45    Peter Cooke: Machine-learned Potentials in AIRSS 

9:45-10:00     3' Flash presentation  POSTER

10:00-10:30  Coffee break  - POSTER session @Hall INSPE

10:30-12:30    Tutorial AIRSS_2:  Training EDDP by Maélie Caussé, Peter Cooke & Chris Pickard

12:30-14:00     Lunch @ campus

   Coffe break @ Conference center

1 4:00-16:00 Tutorial AIRSS_3: Using EDDP for structure searching with AIRSSs by Maélie Caussé, Peter Cooke & Chris Pickard

~16h Coffee break 

16:30-18:00 Tutorial AIRSS_4: Using EDDP for structure searching with hot-AIRSS by Maélie Caussé 

18:00-19:00  AIRSS/EDDP installation party by Maélie Caussé & Sylvain Pitié 

FREESTYLE (Solving participants’ problems, answering questions)

 Social event 4

18:30-19:30 Fresh beers & softs around POSTERS

Day 5.      Saturday 14 June

Reactivity on (predicted or not) materials

9:00-10:00      Qiang Zhu (visio):  GPR:  An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations

10:00-10:15  Coffee break

10:15-12:00 Tutorial 1_GPR: illustrations by Qiang Zhu (visio). Tutors: Gilles Frapper, Sylvain Pitié & Shihao Wu  

(Optional, room 2) 9:00-12:00 Practicing XtalOpt, AIRSS/EDDP by Maélie Caussé, Morgan Redington & Busheng Wang

12:00     Closing talk / Gilles Frapper 

  APERO! End of CS2PA 2025