chemle

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1. emle-engine emle-engine Public

   An engine for electrostatic ML embedding for multiscale modelling.

   Python 32 7

2. emle-enzymes-paper emle-enzymes-paper Public

   Supporting data for "Simulating enzyme catalysis with electrostatically embedded machine learning potentials"

   Jupyter Notebook 7

3. emle-tutorials emle-tutorials Public

   Jupyter Notebook 3

4. emle-engine-paper emle-engine-paper Public

   Supporting data for emle-engine publication

   Jupyter Notebook

5. emle-models emle-models Public

   EMLE model files and resources.

6. emle-class-A-BL emle-class-A-BL Public

   Supporting data for "Chemical Accuracy for Carbapenem Breakdown by Class A beta-Lactamases Using a Transferable Embedded Machine-Learned Potential"

   Roff