CAVS / Capabilities / Materials Modeling / ICME / Code Repository

Integrated Computational Materials Engineering (ICME)

Code Repository

Pre-Processing Codes

Name Scale Description Tutorials
Altair HyperMesh Macroscale Finite element pre-processor that provides an interactive and visual environment to analyze product design performance
AtomSK Nanoscale Command-line program useful for creation, manipulation, and conversion of data files for atomic-scale simulations in the field of computational materials sciences. Basic Tutorial
Avogadro Nanoscale Advanced molecule editor and visualizer. Useful for visualization of polymeric structure.
Biova Materials Studio Electronic scale
Atomic scale (Nanoscale)		 Initial structure generator for electronic, atomistic, and molecular simulations.
MATLAB Multiscale General technical computing environment for data analysis, curve fitting, and visualization. Can define molecular/ crystal structure through text processing. Basic Tutorial
OVITO Nanoscale
Electronic Scale		 Visualization and analysis tool for atomic level simulations. Can convert to different input file Tutorials
Packmol Nanoscale
Coarse-grained modeling		 Package for building starting configurations for MD in an automated fashion. Useful for polymeric structure construction.
Python Multiscale Simple yet powerful language with additional packages for technical data analysis and visualization. Can define molecular/crystal structure through text processing. Interface with LAMMPS/VASP/QE

General Stacking Fault Energy Calculation Python Script that runs QE or VASP
Scienomics MAPS Electronic scale
Atomic scale (Nanoscale)		 Similar to the material studio, MAPS is a GUI software for model building of materials, properties simulation and analysis.

Processing Codes

Name Scale Description Tutorials
ABAQUS Structural A suite of software applications for finite element analysis and computer-aided engineering. Implicit and Explicit Finite Element Code that allows a user subroutine. Intro to Crystal Plasticity Finite Element Method(CPFEM)
Biova Materials Studio Electronic scale
Atomic scale (Nanoscale)		 A complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure
CALCULIX Macroscale Open Source Finite Element Code. Preprocessors can write mesh related data for nastran, abaqus, ansys, code-aster and for the free-cfd codes dolfyn, duns, ISAAC and OpenFOAM.
COMSOL Structural Multiphysics simulation software
DMGfit Macroscale A MATLAB routine used for calibrating the MSU ISV Plasticity-Damage Model
Elmer Macroscale Open Source (GPL) multi-physics FEA code written in FORTRAN 90 with a C++/Qt GUI Courses - Tutorial
LAMMPS Nanoscale Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS Tutorials & Resources
LS-DYNA Structural Explicit Finite Element Code used for Dynamic and Shock Problems
MDDP Microscale Multiscale Dislocation Dynamics Plasticity (MDDP) is a discrete dislocation dynamics (DD) model for crystalline materials. Introduction to MDDP (Dislocation Dynamics)
microMegas Microscale Serial 3-D Discrete Dislocation Dynamics code mM tutorial
MOOSE Macroscale An open-source, parallel finite element framework MOOSE Gallery
MPC Nanoscale MEAM Parameter Calibration (MPC) is a graphical MATLAB application for interactive editing of MEAM library and parameter files for use with LAMMPS. Video Tutorials:
  1. MEAM Parameter Calibration Installation and Introduction
  2. MEAM Parameter Calibration Tool for Potential Optimization
  3. Fitting a MEAM Potential with MPC
MSF Macroscale A MATLAB routine used for calibrating MultiStage Fatigue Model Tutorial
Quantum Espresso Electronic A DFT code that used plane wave basis functions. Accuracy and simulation time are set by k points and cutoff energy. QE Tutorial

General Stacking Fault Energy Calculation Python Script that runs QE or VASP
Scienomics MAPS Electronic scale
Atomic scale (Nanoscale)		 Similar to the material studio, MAPS is a GUI software for model building of materials, properties simulation and analysis.
VASP Electronic VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. General Stacking Fault Energy Calculation Python Script that runs QE or VASP
ViscoPlastic Self-Consisten (VPSC) Mesoscale Multipurpose polycrystal plasticity research code, based on the knowledge of the mechanisms of slip and twinning that are active in single crystals of arbitrary symmetry.
WARP3D Macroscale Open Source Code for the solution of large-scale, 3-D solid models subjected to static and dynamic loads. The capabilities of the code focus on fatigue & fracture analyses primarily in metals.

Post-Processing Codes

Name Scale Description Tutorials
AtomEye Nanoscale
Electronic scale		 3d visualization and analysis software.
Avogadro Nanoscale Advanced molecule editor and visualizer. Useful for visualization of polymeric structure.
EnSight Multiscale Visualization tool for Ansis software that can handle large simulation physics datasets.
ImageJ Multiscale Image analysis software for structure or data quantification or characterization. Particle Characterization with ImageJ

How to make a movie with ImageJ

Nearest Neighbor Distances Calculation with ImageJ
JMol Nanoscale An open-source Java viewer for chemical structures in 3D
MATLAB Multiscale General technical computing environment for data analysis, curve fitting, and visualization. Basic Tutorial

Ternary Plot for Goal Oriented Design Method

SHPB Analysis
OVITO Nanoscale
Electronic scale		 Visualization and analysis tool for atomic level simulations. Making Atomistic Movies Using OVITO

Video Tutorials:
  1. Introduction to Ovito
  2. OVITO Modifiers for Crystal Structures
  3. Python Script Modifier in OVITO
  4. Using Ovito to Analyze a LAMMPS Simulation for Dislocation Velocity
Punto Nanoscale
Electronic scale		 Freely available visualisation tool for particle simulations.
pyDEM Multiscale Generalized Inductive Design Exploration Method (IDEM) implementation software.
PyMol Nanoscale Molecular Visualization software written in python.
Python Multiscale Simple yet powerful language with additional packages for technical data analysis and visualization. Interface with LAMMPS/VASP/QE
TecPlot Multiscale Post processing tool for CFD, FEA, or DD simulations files. TecPlot Tutorial

Tutorials

Electronic Scale


Macroscale


Characterization