Program

 Preliminary program 

XO: open source XtalOpt code

AIRSS: open source Ab Initio Random Structures Searching

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      The XtalOpt code by Samad Hajinazar 

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

10:30-12:30     Tutorial XO_1: Getting started: XtalOpt INPUT by Morgan Redington, Samad Hajinazar & Busheng Wang 

12:30-14:00     Lunch @ campus

    Coffe break @ Conference center

14:00-14:30   A short introduction to variable-composition search by Samad Hajinazar

14:30-16:00 Tutorial XO_2: bulk materials  

~16h Coffee break 

16:30-17:00  Tutorial XO_3 : Variable-composition structure prediction in XtalOpt by Morgan Redington, Samad Hajinazar & Busheng Wang 

18:00-19:00   XtalOpt installation party by Morgan Redington, Samad Hajinazar, Busheng Wang and Sylvain Pitié

hands-on tutorials XtalOpt, your jobs

19:30 closing day / Beer time

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

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

10:45-11:30 Multi-objective (MO) in XtalOpt by Samad Hajinazar and/or a "constrain method" in EA by Busheng Wang

11:30-12:15 Tutorial XO_4 generating Machine-learning Interatomic potentials in XtalOpt  by Samad Hajinazar

12:30-14:00   Lunch @ campus

   Coffe break @ Conference center

14:00-14:30  Julia Contreras-Garcia predicting high Tc superconductors by 

14:30-16:00  Tutorial XO_5:   generating Machine-Learning Interatomic Potentials in XtalOpt  (contl)

~16h Coffee break 

16:30-18:00 Tutorial XO_6:  MLIP and/or Multi-objective (MO) in XtalOpt and/or a "constrain method" in EA: looking for metastable compounds  by Morgan Redington, Samad Hajinazar & Busheng Wang 

18:00  - 19:00 FREESTYLE (Solving participants’ problems, answering questions)  Moderators Sylvain Pitié, Morgan Redington,Samad Hajinazar & Busheng Wang 

/ (contl) hands-on tutorials: your jobs

Beer time

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

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

10:45-12:00   Tutorial AIRSS_1:   searching for bulk materials Maéli Caussé, Peter Cooke & Chris Pickard

Lunch

14:00 BUS leaving from Conference center  Tourism Tour / french Cuisine dinner (70 €)

Day 4.      Friday 13 June

8:30-9:00 Welcome @ INSPE

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

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:  generating Machine-learned potentials AIRSS / EDDP   by Maéli Caussé, Peter Cooke & Chris Pickard

12:30-14:00     Lunch @ campus

   Coffe break @ Conference center

1 4:00-16:00 Tutorial AIRSS_3: generating Machine-learned potentials by Maéli Caussé, Peter Cooke & Chris Pickard

~16h Coffee break 

16:30-18:00 Tutorial AIRSS_4: generating Machine-learned potentials by Maéli Caussé 

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

FREESTYLE (Solving participants’ problems, answering questions)  

Beer time / Wine tasting

Day 5.      Saturday 14 June

Reactivity on (predicted) materials

9:00-10:00      Qiang Zhu   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   

12:00      Closing talk / Gilles Frapper 

  APERO ! End of CS2PA 2025