Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture
Abstract Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from automatically extracted features of the local atomic en...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-021-00543-3 |