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@roitberg-group

Roitberg Group

Computational Chemistry Lab led by Prof. Adrian Roitberg at UF

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  1. torchani-amber torchani-amber Public

    Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.

    Fortran 12 2

  2. legolas legolas Public

    Protein chemical shift prediction with PyTorch

    Python 8 2

Repositories

Showing 10 of 10 repositories
  • lammps-ani Public
    roitberg-group/lammps-ani’s past year of commit activity
    C++ 3 0 11 0 Updated Dec 28, 2025
  • cumolfind Public

    cumolfind - CUDA Accelerated Molecule Finder

    roitberg-group/cumolfind’s past year of commit activity
    Python 0 0 0 0 Updated Dec 15, 2025
  • torchani-amber Public

    Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.

    roitberg-group/torchani-amber’s past year of commit activity
    Fortran 12 MIT 2 4 1 Updated Dec 11, 2025
  • anitune Public
    roitberg-group/anitune’s past year of commit activity
    Python 2 MIT 0 1 0 Updated Dec 3, 2025
  • legolas Public

    Protein chemical shift prediction with PyTorch

    roitberg-group/legolas’s past year of commit activity
    Python 8 MIT 2 1 1 Updated Nov 12, 2025
  • internal-legolas-aev Public

    *DO NOT USE, THIS REPO IS FOR INTERNAL USE OF LEGOLAS ONLY*

    roitberg-group/internal-legolas-aev’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Nov 3, 2025
  • LUKE Public

    Largest Uncertainty Kaleidoscope Estimator: Uncertainty-Driven Sampling of High-Error Forces

    roitberg-group/LUKE’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Oct 5, 2025
  • torchani_model_zoo Public

    Holds torchani models as state_dicts, independently from neurochem

    roitberg-group/torchani_model_zoo’s past year of commit activity
    2 0 0 0 Updated Jan 6, 2025
  • ani_engine Public
    roitberg-group/ani_engine’s past year of commit activity
    Python 1 0 1 2 Updated Sep 21, 2023
  • sp2022-hackathon Public
    roitberg-group/sp2022-hackathon’s past year of commit activity
    C++ 1 0 0 0 Updated Apr 8, 2022

People

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