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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

Pinned Loading

  1. lbt-delta-mlip lbt-delta-mlip Public

    Python

  2. Delta-MBE_COMT Delta-MBE_COMT Public

    Python

  3. pyscf/pyscf pyscf/pyscf Public

    Python module for quantum chemistry

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  4. 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 126 33