MoLECoLab

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1. OpenMMPol OpenMMPol Public

   an open-source implementation of induced point-dipole polarizable embedding

   Fortran 13 6

2. diaglib diaglib Public

   A collection of matrix-free iterative eigensolvers

   Fortran 12 7

3. pyQME pyQME Public

   pyQME is a Package for Open Quantum System Dynamics and spectroscopies simulations in the exciton framework, written in Python 3.

   Python 10 2

4. GPX GPX Public

   Gaussian Process Regression in JAX

   Python 9 2

5. ML-server ML-server Public

   Python script that allows sending energies and gradients to Sander (Amber) to perform QM/MM simulations.

   Python 4 2

6. excipy excipy Public

   Machine learning models for a fast estimation of excitonic Hamiltonians

   Python 3 1