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Table 1 Comparisons of programs performing combinatorial treatments of disorder in crystals

From: Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

  supercell CRYSTAL SOD enumlib eumlib + pymathgen
Public release 2016 2014 2007 2008 2013
License and availability GPL, open access Commercial, free demo version available GPL, on demand MIT, open access
Programming language C++ Fortran Fortran Fortran Fortran/Python
Interface Command line interface (CLI) Custom configuration file Python script
Input from standard structure files Yes No No No Yes
Preprocessing algorithms Grouping, occupancy correction (Any)a
Non-diagonal supercell expansion matrix No Yes No Yes
Multinominal distribution Yes No No Yes
Disorder on several independent sites supported Yes No No Yes
Random sampling Yes Yes No No No
Coulomb energy sampling Yes No No No Nob
Interface to calculations programs Externalc Internal, CRYSTAL only Internal, VASP, GULP Internal VASP Internal VASP, GULP
Performance \(\hbox {Sn}_{0.5}\hbox {Pb}_{0.5}\hbox {Te}\) \(2\times 2\times 2\))d 27 min 15 se N/Af 29 h
  1. \(^\mathrm{a}\) Pymathgen supports a wide range of structure manipulation procedures [43]
  2. \(^\mathrm{b}\) Coulomb energy sampling and merge algorithm are mutually exclusive within this framework
  3. \(^\mathrm{c}\) Input for most calculation programs can be prepared with shell scripts and cif2cell or OpenBabel
  4. \(^\mathrm{d}\)  The reported time is a dry-run time on Intel® Xeon® X5550 processor. All time-consuming I/O operations were disabled. The example is particularly challenging because the number of symmetry operations (1536) is really high (the same number of permutations on systems of lower symmetry should be processed faster)
  5. \(^\mathrm{e}\) The reported duration corresponds to the calculation of the total number of unique structures calculation. The sampling algorithm crashed
  6. \(^\mathrm{f}\) The program crashed with memory error. The expected run time is more than a year