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Achievement: YOLOAchievement: QuickdrawAchievement: Arctic Code Vault ContributorAchievement: Pull Shark
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Pinned

  1. Sci.Rep.5.14358 Sci.Rep.5.14358 Public

    Fortran

  2. pdb2amber pdb2amber Public

    Generate an Amber prmtop file from a pdb file.

    Python 5 4

  3. pyscf_epol pyscf_epol Public

    Calculate the polarization energy using pyscf

    Python 1

  4. jax_amber jax_amber Public

    Estimate the Amber Potential Energy using jax

    Python 3 1

  5. pyscf_esp pyscf_esp Public

    Calculate electrostatic potential charge using pyscf

    Python 2

  6. AutoForce AutoForce Public

    Forked from amirhajibabaei/AutoForce

    Sparse Gaussian Process Potentials

    Python