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v2.0.0
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@svandenhaute svandenhaute released this 01 Oct 19:26
· 485 commits to main since this release
v2.0.0
fc2c028
  • support for OpenMM --> much faster simulations (CPU x2-x5, GPU x10)
  • better active learning workflow --> much less 'unphysical' samples in generated data
  • better Weights & Biases logging --> easier to track progress
  • support for cluster calculations via NWChem
  • support for query-by-committee active learning
  • ... and many other small bugfixes!
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