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GPUMD-v2.7
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@brucefan1983 brucefan1983 released this 21 Sep 09:00
· 2209 commits to master since this release
v2.7
9433f73

Major changes compared to GPUMD-v2.6:

  • Improved the accuracy of the NEP potential for multi-component systems. For details, see Ref. [1].
  • The formats of the input files related to the NEP potential have been slightly changed. To use the original NEP potential as described in Ref. [2], please use GPUMD-v2.6.

References:

  • [1] Zheyong Fan, Improving the accuracy of the neuroevolution machine learning potentials for multi-component systems, To be submitted.
  • [2] Zheyong Fan, Zezhu Zeng, Cunzhi Zhang, Yanzhou Wang, Keke Song, Haikuan Dong, Yue Chen, and Tapio Ala-Nissila, Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport, Phys. Rev. B. 104, 104309 (2021). https://doi.org/10.1103/PhysRevB.104.104309
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