MDI Ecosystem

MDI is supported by a variety of quantum chemistry and molecular dynamics codes. MDI is directly supported by the following codes:

• LAMMPS

• OpenMM

• Psi4

• QCEngine

• Quantum ESPRESSO

• Tinker

Note that QCEngine allows you to run a variety of quantum chemistry codes through a single interface and supports the following codes for use with MDI:

• DFT-D3

• entos

• PetaChem

• Molpro

• MOPAC

• RDKit

• TorchAni

The following codes support i-PI, with which MDI is compatible (see the -ipi option). Note that the i-PI command set is different from that of the MDI Standard.

• CP2K

• DFTB+

• Siesta

• FHI-aims

• Yaff

• deMonNano

• TBE

• LAMMPS
  • Usage
  • MDI Mechanic LAMMPS report
    • Basic Functionality Tests
    • Nodes
    • Commands
    • Supported Commands
    • Acknowledgements
• Psi4
  • Usage
  • MDI Mechanic Psi4 report
    • Basic Functionality Tests
    • Nodes
    • Commands
    • Supported Commands
    • Acknowledgements
• QC Engine
• Quantum ESPRESSO
• Tinker
• i-PI