تقرير
The MLIP package: Moment Tensor Potentials with MPI and Active Learning
| العنوان: | The MLIP package: Moment Tensor Potentials with MPI and Active Learning |
|---|---|
| المؤلفون: | Novikov, Ivan S., Gubaev, Konstantin, Podryabinkin, Evgeny V., Shapeev, Alexander V. |
| سنة النشر: | 2020 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Physics - Computational Physics, Condensed Matter - Materials Science |
| الوصف: | The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations using machine-learning potentials. Namely, we illustrate how to construct moment tensor potentials using active learning as implemented in the MLIP package, focusing on the efficient ways to sample configurations for the training set, how expanding the training set changes the error of predictions, how to set up ab initio calculations in a cost-effective manner, etc. The MLIP package (short for Machine-Learning Interatomic Potentials) is available at https://mlip.skoltech.ru/download/. |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2007.08555 |
| رقم الأكسشن: | edsarx.2007.08555 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |