Molecular Exploration Tool

The tool can display the molecule structures and run Lammps simulations.

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Version 1.1 - published on 10 Dec 2015

doi:10.4231/D3RB6W356 cite this

This tool is closed source.

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Abstract

The user can explore the database by selecting atom types on the periodic table. The output can show the molecule structures for different molecules and different bond angles and bond distances.

Additionally the user can perform molecular dynamics simulations by selecting the "Run LAMMPS"

Cite this work

Researchers should cite this work as follows:

  • Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman (2015), "Molecular Exploration Tool," https://nanohub.org/resources/molexpl. (DOI: 10.4231/D3RB6W356).

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Tags

  1. ab initio
  2. density functional theory (DFT)
  3. LAMMPS
  4. materials science
  5. molecular dynamics (MD)
  6. molecular exploration
  7. molecular structure
  8. nanoelectronics
  9. NCN Group - Materials Science