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GPUMD-v2.6
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@brucefan1983 brucefan1983 released this 13 Sep 11:36
· 2238 commits to master since this release
v2.6
d2fbefb

Major changes:

  • Added the Neuroevolution machine learning potentials (NEP) [https://arxiv.org/abs/2107.08119].
  • Fixed a bug about the simulation cell. The volume of some simulation cells were calculated to be negative, which can give rise to a "negative thermal conductivity". Otherwise, the dynamics is not affected.
  • Future work: we will release GPUMD-v2.7 soon, where the accuracy of the NEP potential for multi-component systems will be significantly improved.
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