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    19 repositories

    • QXMD

      Public
      QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
      parallel-computingmolecular-dynamicsqmd
      parallel-computingmolecular-dynamicsqmdmaterials-genome
      Fortran
      •
      GNU General Public License v3.0
      •8•14•0•0•Updated Apr 25, 2026Apr 25, 2026

    • RXMD

      Public
      RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
      parallel-computingmolecular-dynamicsrmd
      parallel-computingmolecular-dynamicsrmdmaterials-genome
      Fortran
      •
      GNU General Public License v3.0
      •15•27•17•1•Updated Apr 23, 2026Apr 23, 2026

    • USCCACS.Github.io

      Public
      A github page for maintaing the publications page for CACS
      HTML
      •0•1•0•0•Updated Jan 8, 2026Jan 8, 2026

    • E3D

      Public
      Python
      •0•0•0•0•Updated Sep 17, 2025Sep 17, 2025

    • GEARS

      Public
      Game-Engine Assisted Research framework for Scientific computing (GEARS) in Virtual Reality
      molecular-dynamicsvirtual-realityscientific-visualization
      molecular-dynamicsvirtual-realityscientific-visualizationmaterials-genome
      C++
      •
      GNU General Public License v3.0
      •16•17•5•1•Updated Aug 16, 2022Aug 16, 2022

    • PND

      Public
      C++
      •3•11•0•0•Updated Jul 9, 2021Jul 9, 2021

    • MISTIQS

      Public
      A full-stack, cross-platform software for generating, compiling, and executing quantum circuits for simulating quantum many-body dynamics of systems governed by…
      Python
      •
      MIT License
      •7•17•0•1•Updated Jun 2, 2021Jun 2, 2021

    • RL_CVD

      Public
      Reinforcement Learning Agent for Autonomous Synthesis of pure phase MoS2 with minimum defect conc. by CVD
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •4•0•0•0•Updated Feb 28, 2021Feb 28, 2021

    • EZFF

      Public
      Python
      •
      MIT License
      •1•1•0•0•Updated Dec 21, 2020Dec 21, 2020

    • xtal

      Public
      xtal is an umbrella package for various tools used to manipulate atomic trajectories
      Makefile
      •
      MIT License
      •3•0•6•0•Updated Nov 14, 2020Nov 14, 2020

    • DS_Compilers_Full_Stack_Package

      Public
      Domain-specific compilers for IBM and Rigetti wrapped into a full-stack quantum simulation software package
      Python
      •
      MIT License
      •0•1•0•0•Updated Sep 7, 2020Sep 7, 2020

    • MOGA-NSGA3

      Public
      C
      •
      GNU General Public License v3.0
      •4•0•0•0•Updated Jun 30, 2019Jun 30, 2019

    • GEARS-AR

      Public
      Class room AR experience for learning Molecular Structures reasearched at CACS USC
      C#
      •1•0•0•0•Updated Jun 15, 2019Jun 15, 2019

    • GEARS-XR

      Public
      C#
      •0•1•0•0•Updated Jun 8, 2019Jun 8, 2019

    • ThermalTools

      Public
      LAMMPS plugins for thermal conductivity and density of states calculation
      C
      •12•52•0•0•Updated Mar 9, 2019Mar 9, 2019

    • ALLM

      Public
      ALLM: Active Learning for Accelerated Design of Layered Materials
      molecular-dynamicsactive-learningmaterials-genome
      molecular-dynamicsactive-learningmaterials-genomethermoelectric-figure-of-merit
      Python
      •
      GNU General Public License v3.0
      •5•6•0•0•Updated Jan 24, 2019Jan 24, 2019

    • ML-defect-analysis

      Public
      Python-based Machine Learning tools to analyze damage in materials by classification of defects
      C
      •
      MIT License
      •3•3•0•0•Updated Dec 10, 2018Dec 10, 2018

    • QXMD_Download

      Public
      0•0•0•0•Updated Nov 12, 2018Nov 12, 2018

    • Utilities

      Public
      Utility Tools for Molecular Dynamics Simulation
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Aug 13, 2017Aug 13, 2017
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