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allenjbTX/README.md

Hi 👋, I'm Jonathan

Computational chemistry PhD student

  • 🔭 I’m currently working on fragment-based Δ-learning models

  • 👯 I’m looking to collaborate on simulations of biomolecules and advanced materials for energy storage/conversion

  • 💬 Ask me about rare-earth elements

  • 📫 How to reach me allenjb@bu.edu

Connect with me:

jonathan-allen-507ba0233

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  1. mbe mbe Public

    Many-body expansion wrapper for ORCA/DFTB+

    Python

  2. HydraGNN-Delta-MBE HydraGNN-Delta-MBE Public

    Forked from ORNL/HydraGNN

    Δ-learning models trained on many-body expansion data using the HydraGNN package

    Python

  3. delta-mbe delta-mbe Public

    Python

  4. lbt-delta-mlip lbt-delta-mlip Public

    Python

  5. pyscf/pyscf pyscf/pyscf Public

    Python module for quantum chemistry

    Python 1.6k 696

  6. RagnarB83/ash RagnarB83/ash Public

    ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

    Python 115 30