agrh / data_repository_calf-20_mlp

Raw data of paper

Supplementary Data

This Repository provides supplementary data to support the results of the paper:

"Unconventional mechanical and thermal behaviours of MOF CALF-20. Nat Commun 15, 3251 (2024)"

by D. Fan, S. Naskar, and G. Maurin

https://doi.org/10.1038/s41467-024-47695-6

** Citation of the datasets:

Fan, D., Naskar, S., & Maurin G. Unconventional mechanical and thermal behaviours of MOF CALF-20. Zenodo database, https://doi.org/10.5281/zenodo.10815341, (2024)

** As an additional supplement, we also deposit all the source files on the Zenodo platform, please check the following link:

Table of Contents

Source_data

The source data files used to produce the figures that correspond to the main text.

AIMD_VASP

Ab initio molecular dynamics (AIMD) simulation inputs and examples using VASP code (version: 5.4.4).

• VASP: https://www.vasp.at

** The pseudopotential file (POTCAR) is not provided due to the copyright restriction of VASP.

MLP_deepmd

Settings: DeepMD settings files used to train the MLP. Training and testing data have not been included due to difficulty in uploading large numbers of files. Please email the author if required.

Model: The trained MLP.

• DeepMD: https://github.com/deepmodeling/deepmd-kit

phonolammps

The source files used to compute the phonon spectrum via the phonopy and phonoLAMMPS protocols.

• Phonopy: https://atztogo.github.io/phonopy
• LAMMPS python interface: https://lammps.sandia.gov/doc/Python_library.html](https://docs.lammps.org/Python_run.html
• phonoLAMMPS: https://github.com/abelcarreras/phonolammps

MD_lammps

Examples of the MD simulations with the NVT ensemble using the LAMMPS+DeePMD based on the MLP.

• Lammps: https://github.com/lammps/lammps

The Supplementary movies can be accessed via the link below:

• Supplementary Movie S1: http://www.fandong.org/CALF-20_MLP_Movie_S1.html
• Supplementary Movie S2: http://www.fandong.org/CALF-20_MLP_Movie_S2.html
• Supplementary Movie S3: http://www.fandong.org/CALF-20_MLP_Movie_S3.html
• Supplementary Movie S4: http://www.fandong.org/CALF-20_MLP_Movie_S4.html

Visualization packages that have been used in this work

• VESTA: https://jp-minerals.org/vesta
• OVITO: https://www.ovito.org

Contact information

D.F. & G.M.

Email: dong.fan[at]cnrs.fr and/or guillaume.maurin1[at]umontpellier.fr

ICGM UMR 5253, 1919 Rte de Mende, 34293 Montpellier Cedex 5

License

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at http://www.apache.org/licenses/LICENSE-2.0 See the file LICENSE for details.