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Alexandrova Lab UCLA

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  1. phd3 phd3 Public

    QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

    Python 6 3

  2. ML_QTAIM ML_QTAIM Public

    Jupyter Notebook 3 2

  3. FormatPDB FormatPDB Public

    Fixes the format of PDB file types to make them uniform for other scripts.

    Python 1

  4. ProteinRMSF ProteinRMSF Public

    Calculates the RMSF for the atoms within the QM region of a QM/DMD job as well as the whole protein.

    Python 1

  5. dmdpy dmdpy Public archive

    yeet (•_•) ( •_•)>⌐■-■ (⌐■_■)

    Python 1

  6. PGOPT PGOPT Public

    Forked from hczhai/PGOPT

    Parallel global optimization of gas phase and surface systems

    Python 1 2

Repositories

Showing 10 of 16 repositories
  • phd3 Public

    QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

    alexandrova-lab-ucla/phd3’s past year of commit activity
    Python 6 GPL-3.0 3 1 0 Updated Jan 29, 2025
  • Cryscor-Tools Public Forked from lavroffrob13/Cryscor-Tools

    Tools for ease of use in aperiodic embedding, etc in Cryscor

    alexandrova-lab-ucla/Cryscor-Tools’s past year of commit activity
    Python 0 1 0 0 Updated Jan 21, 2025
  • Article-Data Public

    Computational data for articles

    alexandrova-lab-ucla/Article-Data’s past year of commit activity
    0 0 0 0 Updated Dec 16, 2024
  • PAH-DNA Public

    Genotoxicity of PAH-DNA adducts

    alexandrova-lab-ucla/PAH-DNA’s past year of commit activity
    0 0 0 0 Updated May 4, 2022
  • Sintering-Project Public Forked from hzxtc/Sintering-Project

    2022 Sintering Code and Analysis Tools

    alexandrova-lab-ucla/Sintering-Project’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Apr 27, 2022
  • ML_QTAIM Public
    alexandrova-lab-ucla/ML_QTAIM’s past year of commit activity
    Jupyter Notebook 3 GPL-3.0 2 0 0 Updated Mar 29, 2022
  • ML_CO2 Public Forked from santi921/ML_CO2

    Property prediction of CO2 Sequestering Compounds

    alexandrova-lab-ucla/ML_CO2’s past year of commit activity
    Jupyter Notebook 0 GPL-3.0 2 0 0 Updated Sep 16, 2021
  • gocia Public Forked from zishengz/gocia

    Global Optimizer for Clusters, Interfaces, and Adsorbates

    alexandrova-lab-ucla/gocia’s past year of commit activity
    Python 0 GPL-3.0 14 0 0 Updated Jul 4, 2021
  • ChargeFW2 Public Forked from sb-ncbr/ChargeFW2

    The core part of Atomic Charge Calculator II.

    alexandrova-lab-ucla/ChargeFW2’s past year of commit activity
    C++ 0 MIT 14 0 0 Updated Jun 15, 2021
  • DAB Public

    Dijkstra's Algorithm for Biochemistry

    alexandrova-lab-ucla/DAB’s past year of commit activity
    Python 0 0 0 0 Updated May 12, 2021
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