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1. genSmiles genSmiles Public

   Generate SMILES using RNN and VAE models. Additionally, two reinforcement learning methods are implemented.

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2. calcpol calcpol Public

   The implementation of the simplified Effective Fragment Potential (EFP) method, which only considers electrostatic and induction terms, has referenced many mathematical calculations from the reposi…

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3. modified-tinker modified-tinker Public

   The modified Tinker code, used to improve the convergence of calculating the polarization energy of OPV materials.

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4. scQMEC scQMEC Public

   A self-consistent QM/MM method to account for the polarization energy of charges or excitons in the solid phase.

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5. qm-scripts qm-scripts Public

   Some scripts for simulations.

   Python