A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon
| العنوان: | A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon |
|---|---|
| المؤلفون: | Franco Pellegrini, Yusuf Shaidu, Ruggero Lot, Stefano de Gironcoli, Efthimios Kaxiras, Emine Kucukbenli |
| المصدر: | npj Computational Materials, Vol 7, Iss 1, Pp 1-13 (2021) npj Computational Materials |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Computer science, FOS: Physical sciences, Interatomic potential, 02 engineering and technology, 01 natural sciences, Settore FIS/03 - Fisica della Materia, law.invention, QA76.75-76.765, law, 0103 physical sciences, General Materials Science, Computer software, 010306 general physics, Materials of engineering and construction. Mechanics of materials, Condensed Matter - Materials Science, Artificial neural network, Graphene, Materials Science (cond-mat.mtrl-sci), Construct (python library), 021001 nanoscience & nanotechnology, Computer Science Applications, Crystal structure prediction, Range (mathematics), Mechanics of Materials, Modeling and Simulation, Potential energy surface, TA401-492, 0210 nano-technology, Biological system, Energy (signal processing) |
| الوصف: | Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modeling. Artificial neural network-based approaches for generating potentials are promising; however, neural network training requires large amounts of data, sampled adequately from an often unknown potential energy surface. Here we propose a self-consistent approach that is based on crystal structure prediction formalism and is guided by unsupervised data analysis, to construct an accurate, inexpensive, and transferable artificial neural network potential. Using this approach, we construct an interatomic potential for carbon and demonstrate its ability to reproduce first principles results on elastic and vibrational properties for diamond, graphite, and graphene, as well as energy ordering and structural properties of a wide range of crystalline and amorphous phases. |
| اللغة: | English |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96f3c5060143e18531b636eb04702b21 http://arxiv.org/abs/2011.04604 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....96f3c5060143e18531b636eb04702b21 |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |