AMS & Science 2022 #3 - Parametrize ReaxFF and DFTB with ParAMS скачать в хорошем качестве

AMS & Science 2022 #3 - Parametrize ReaxFF and DFTB with ParAMS

Dr. Matti Hellström is SCM’s product developer and supervised the development of ParAMS, the parameter optimization toolkit of the Amsterdam Modeling Suite. In this third session of the AMS & Science 2022 webinar series titled Parametrize ReaxFF and DFTB with ParAMS Matti will provide an overview on how to optimize empirical models such as ReaxFF and DFTB with the help of ParAMS. Interested in parametrizing your own model? Check out the ParAMS tutorial collection https://www.scm.com/doc/params/exampl... and the upcoming ParAMS ReaxFF parametrization challenge https://www.scm.com/news/params-reaxf... Content 00:00 intro 1:06 What is ParAMS? 3:50 ReaxFF/DFTB applications 7:18 ReaxFF reparametrization problem from industry 10:24 AMS and ParAMS make it easy to to fix the issue 13:17 General ParAMS workflow 14:37 The loss function 16:57 Types of reference values 21:00 ParAMS demo: reference values 27:57 ParAMS settings 29:14 The ParAMS ReaxFF parametrization challenge 2022 30:23 ParAMS demo: output ReaxFF parametrization 32:48 ParAMS demo: parameter settings 35:16 12 bonus features 40:15 Future developments 40:40 Summary 41:46 Discussion