Investigating thermal transport in Metal-Organic Frameworks

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Thermal transport in MOFs (thermof)

Investigating thermal transport in metal-organic frameworks.


Clone the repository, enter the main repository directory and run setup:

git clone
cd thermof
python install


thermof library can be used to initialize, run, and analyze simulation results to investigate thermal transport in porous crytals. Here sample files for an idealized cubic MOF along with an interpenetrated version are provided (see Figure 1). Using these files Molecular Dynamics simulations can be run with Lammps.

Command-line interface

TherMOF can be used with the command-line interface (CLI) provided in this repository. The CLIs are given in CLI directory.

Initializing LAMMPS simulations

A thermal conductivity calculation input files for LAMMPS can be generated for a cif file with the thermof_write CLI as follows:

python MOF5.cif

Using the --help flag more information about the CLI (such as selecting force field, cell size) can be obtained:

python --help

Analyzing LAMMPS simulations

After running LAMMPS simulations the resuts can be analyzed and plotted with the thermof_read CLI as follows:

python /path/to/simulation

Here /path/to/simulation is the name of the directory that contains simulation results.

Using the --help flag more information about the CLI (such as selecting plots, parameters) can be obtained:

python --help


Sample Lammps input files for thermal conductivity calculations can be found in thermof/sample


Example jupyter notebooks can be found in /notebooks


Methods for thermal conductivity calculation and more.

Lammps benchmarking


Preliminary results are presented here.