This repository contains the modified version of SISSO. The modification uses decision tree classifier to score the descriptors instead of overlap for classification problems.
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).
- B. Selvaratnam, A. O. Oliynyk, and A. Mar, Inorg. Chem. 10865–10875 62(28) (2023).
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.
A MPI Fortran compiler is needed for the compilation. To compile, go to the folder "src" and do
mpifort -fallow-argument-mismatch -O2 var_global.f90 libsisso.f90 types.f90 utils.f90 sorting.f90 gen_dtree.f90 DI.f90 FC.f90 SISSO.f90 -o ~/bin/your_code_name
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
- types.f90 for datatypes
- utils.f90 some utilities
- sorting.f90 for sorting
- get_dtree.f90 for decision trees
- SISSO.f90
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