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Machine learning for chemistry

Project description


MLChem is machine-learning for chemistry.

This package is written in Python, and features:

  • PyTorch backend.
  • GPU support.
  • ASE interface.
  • Completely modular. You can use any part in your project.
  • Free software <3. No secrets! Pull requests and additions more than welcome!
  • Good documentation (I hope!).
  • Explicit and idiomatic: mlchem.get_me_a_coffee()

Project details

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