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  • HOOMD-blue
  • Referenced in 6 articles [sw18124]
  • HOOMD-blue is a general-purpose particle simulation toolkit. It scales from a single ... high-level python script. Then tell HOOMD-blue how you want to execute ... analysis. Download and get started using HOOMD-blue today. Please cite HOOMD-blue...

  • HOOMD-TF
  • Referenced in 2 articles [sw40891]
  • TensorFlow in a HOOMD-blue simulation. HOOMD-TF can be used for a variety ... force-matching, online machine learning in HOOMD-blue simulations, and arbitrary collective variable calculations using ... TensorFlow tensor operations. Because both HOOMD-blue and TensorFlow are GPU-accelerated, HOOMD ... TensorFlow, by exposing the HOOMD-blue neighbor list and particle positions to TensorFlow. This enables...

  • Python
  • Referenced in 2164 articles [sw14460]
  • Python is a widely used high-level, general...

  • TensorFlow
  • Referenced in 653 articles [sw15170]
  • TensorFlow™ is an open source software library for...

  • OpenMM
  • Referenced in 9 articles [sw19831]
  • OpenMM: A high performance toolkit for molecular simulation...

  • PyTorch
  • Referenced in 440 articles [sw20939]
  • PyTorch python package: Tensors and Dynamic neural networks...

  • TorchANI
  • Referenced in 1 article [sw40217]
  • TorchANI is a PyTorch implementation of ANI, created...

  • Anncolvar
  • Referenced in 1 article [sw40906]
  • Anncolvar: Approximation of Complex Collective Variables by Artificial...