GeorgeHSIUNG / SISSO

A data-driven method based on compressed-sensing for identifying descriptors for materials properties and functions

Version SISSO.3.0.2, June, 2020. This code is licensed under the Apache License, Version 2.0

References: R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, and L. M. Ghiringhelli, Phys. Rev. Mater. 2, 083802 (2018). R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler, and L. M. Ghiringhelli, J. Phys.: Mater. 2, 024002 (2019).

Please use corresponding input templates when switching to a new version. See the wiki page for the list of publications with SISSO for materials discovery.

Installation

This program is written in Fortran 90. A MPI Fortran compiler is needed for the installation. For example, go to the folder "src" and do: "mpiifort -O2 var_global.f90 libsisso.f90 DI.f90 FC.f90 SISSO.f90 -o ~/bin/your_code_name"

Note: if 'mpi' related errors present during the compilation, please open the file 'var_global.f90' and replace the line " use mpi " with " include 'mpif.h' ". However, " use mpi " is strongly encouraged
(https://www.mpi-forum.org/docs/mpi-3.1/mpi31-report/node411.htm).

Modules in the code:

• var_global.f90 global variables
• libsisso.f90 library of subroutines and functions
• DI.f90 for model sparsification
• FC.f90 for feature construction
• SISSO.f90

Running SISSO

Input Files: "SISSO.in" and "train.dat". The input templates can be found in the folder "input_template". To run SISSO, put in your job-submission script e.g.: 'mpirun -np xxx SISSO >log ', 'srun SISSO >log', ...

Output:

• File "SISSO.out": all the information regarding parameter setting, feature space, and the best descriptors/models
• Folder "models": the top ranked candidate descriptors/models
• Folder "feature_space": SIS-selected subspaces (feature data and names)
• Folder "desc_dat": the data for the best descriptors/models
• Folder "residual": residual data generated at each iteration
• Files "convex2d_hull" (convex3d_hull): the vertices of the 2D (3D) convex hulls for classification

About

Created and maintained by Runhai Ouyang. Please feel free to open issues in the Github or contact Ouyang
([e-mail]) in case of any problems/comments/suggestions in using the code.