Topic: machine learning potentilas

Download these files. Be prepared: MLIP is needed for hands-on experience (it is optional, register and then follow instructions)

Lecture slides

Practice

• MLIP tutorial

Reading

• I S Novikov, K Gubaev, E V Podryabinkin, A V Shapeev, The MLIP package: Moment Tensor Potentials with MPI and Active Learning, arXiv:2007.08555 (2020)
• A V Shapeev, Applications of Machine Learning for Representing Interatomic Interactions, in Computational Materials Discovery, ed A R Oganov, G Saleh, A G Kvashnin (RSC, 2018), p66