GALJ-MOF

GALJ-MOF (Gaussian-Approximated Lennard-Jones for Metal-Organic Frameworks)

Usage

1. Run python gaussian_approximation.py.

2. Paramaters of 8 Gaussians for each element will be saved in the gaussian_params directory.

3. To generate GI descriptors, run python get_gi.py filename.cif where filename.cif is a CIF file of a MOF in the MOFs directory. The resulting GI descriptors will be saved in the GI directory as filename.npy.

4. The first 3 columns in filename.npy are the x, y, and z coordinates of grid points. The following columns are GI descriptors with the corresponding sigma defined in get_gi.py.

---

If you use GALJ-MOF in a scientific publication, please cite the following paper:

S. Choi, D. S. Sholl, and A. J. Medford, Gaussian Approximation of Dispersion Potentials for Efficient Featurization and Machine-Learning Predictions of Metal-Organic Frameworks, J. Chem. Phys. (2022) (Submitted)

---

Dependencies

• NumPy
• SciPy
• Atomic Simulation Environment (ASE)
• PyTorch
• Skorch
• AMPTorch

Acknowledgements

• This works was supported by the Department of Energy, Office of Science, Basic Energy Sciences, under Award #DE-SC0020306.
• The codes in get_gi.py is adapted from AMPtorch/CEMT. For installation and instruction of the AMPtorch package, please refer to its official GitHub repo.