Community Codes, Computational Engines, and Frameworks
Discoverability: Visible
Join Policy: Restricted
Created: 06 Sep 2019
Materials Science Engines
Materials Science Tools and Apps that use Computational Engines are managed in a dedicated, curated page.
The following compute engines are installed in nanoHUB and can be accessed via nanoHUB's Workspace (a Linux Workstation) or Jupyter installation.
Ab Initio and Electronic Structure
- ABINIT
- example tools: ABINIT
- Community site: https://www.abinit.org/
- Berkeley_GW
- example tool: Berkeley GW
- Community site: http://www.berkeleygw.org/
- GAMESS
- example tool: QC Lab
- community site: https://www.msg.chem.iastate.edu/gamess/
- Octopus
- community site: https://octopus-code.org/wiki/Main_Page
- ORCA
- Example tool: ab initio Simulations with ORCA
- Community site: orcaforum.kofo.mpg.de/app.php/portal
- PWscf in Quantum Espresso
- Example tool: Strain Bands
- Community site: https://www.quantum-espresso.org/resources/users-manual
- Quantum Espresso
- example tools: Berkeley GW, DFT Calculations with Quantum ESPRESSO, Strain Bands, DFT Materials Properties Simulator
- Community site: www.quantum-espresso.org
- QWalk - Quantum Monte Carlo for electrons in real materials
- Example tool: QWalk Quantum Monte Carlo Tutorial
- Community site http://qwalk.github.io/mainline/
- SeqQuest_DFT
- example tool: nanoMATERIALS Seq Quest DFT
- community site https://dft.sandia.gov/Quest/
- SIESTA
- example tool: SIESTA
- community site https://departments.icmab.es/leem/siesta/
- WANNIERF90
- example tools: Berkeley GW, Strain Bands
- Community site http://www.wannier.org/.
Molecular Dynamics
- LAMMPS
- Upload your LAMMPS input deck and run LAMMPS including linkage to the OpenKIM model service.
- Example tools: Crack Propagation Lab, Nanomaterial mechanics explorer, nanoMATERIALS nanoscale heat transport, Nano Heatflow, LAMMPS for Carbon Nanostructures in MIT Atomic-Scale Modeling Toolkit, Lennard-Jones Potential with LAMMPS in MIT Atomic-Scale Modeling Toolkit, Polymer Modeler,
- Community site https://lammps.sandia.gov/
- MiniMol
- Example tool: MiniMol
- Polymatic
Molecular Dynamics and Monte Carlo
- RASPA
- Example Tools: https://nanohub.org/tags/raspa
Mesoscale
- FiPy
- MOOSE
- Example Tool: MOOSE Simulation Environment
- Community site https://mooseframework.org/
- OOF2 - finite elements
- Upload your input decks into OOF2
- Community site https://www.ctcms.nist.gov/oof/oof2/
- OOF3D - finite elements
- Community site https://www.ctcms.nist.gov/oof/oof3d/
- PRISMS-PF
- Example tool: PRISMS-PF: Equilibrium Shape for a Misfitting Precipitate
- Community site https://prisms-center.github.io/phaseField/
Macroscale
- Gibbs - Symbolic Computation of Materials Thermodynamics
- Upload your input decks into Gibbs
- NEMO5 - NanoElectronics MOdeling Tool for atomic-resolution calculation of nanostructure properties
- Example Tools: Brillouin Zone Viewer, Crystal Viewer , Band Structure Lab, Quantum Dot Lab
- Communuty site https://nanohub.org/groups/nemo5distribution
Magnetics Simulations
- OOMMF: Object Oriented MicroMagnetic Framework
- Upload your own OOMMF input decks in OOMMF
- Access OOMMF through Jupyter
- Community site http://math.nist.gov/oommf
Uncertainty Quantification
- PRISM Uncertainty Quantification (PUQ)
- PUQ is integrated with Rappture such that end users can conduct UQ experiments
- Example tools with Rappture integration: Thermoelectric Power Factor Calculator for Superlattices, Bayesian calibration, nanoPLASTICITY
- Community site http://c-primed.github.io/puq/
- DAKOTA
- Example tools: Calibration Using DAKOTA in Jupyter
- Community site https://dakota.sandia.gov/