Software

kMCpy is an open-source Python package for studying how ions move through crystalline materials with kinetic Monte Carlo (kMC). It enumerates the possible migration events in a structure, derives their transition rates with first-principles accuracy from local cluster expansion models, and solves the kinetics with a rejection-free kMC solver, giving diffusivities and ionic conductivities. It handles materials of any dimensionality (1D, 2D and 3D) and runs on Windows, macOS and Linux.

Install: pip install kmcpy · MIT licence

• Documentation
• GitHub

Please cite: kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo, Comput. Mater. Sci. 229, 112394 (2023).

@article{Deng2023kmcpy,
  author  = {Deng, Z. and Mishra, T. and Xie, W. and Saeed, D. and Gautam, G. S. and Canepa, P.},
  title   = {{kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo}},
  journal = {Computational Materials Science},
  volume  = {229},
  pages   = {112394},
  year    = {2023},
  doi     = {10.1016/j.commatsci.2023.112394}
}

JS-ICE extends JSmol, the web version of the Jmol molecular viewer, with tools to visualize and analyse the crystal structures and electronic properties that come out of computational materials science. It runs in a web browser, with nothing to install. It succeeds J-ICE, the Jmol interface described in the paper below.

• Open JS-ICE (development version)
• GitHub

Please cite: J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties, J. Appl. Crystallogr. 44, 225–229 (2011).

@article{Canepa2011j,
  author  = {Canepa, P. and Hanson, R. M. and Ugliengo, P. and Alfredsson, M.},
  title   = {{J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties}},
  journal = {Journal of Applied Crystallography},
  volume  = {44},
  pages   = {225--229},
  year    = {2011},
  doi     = {10.1107/S0021889810049411}
}

SALAMI builds realistic surface slab models of crystalline materials for first-principles calculations. Cutting a crystal along a plane rarely gives a slab that is symmetric, stoichiometric and low in energy, especially for compounds of several elements; SALAMI gets there automatically by cleaving the crystal and then trimming surface atoms in stages guided by their coordination. It can also build off-stoichiometric and charged slabs, has a graphical interface for setting its parameters, and runs on computing clusters in a Singularity/Apptainer container.

MIT licence

• Documentation
• GitHub

Please cite: Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments, arXiv (2026); and Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes, Adv. Energy Mater. 14, 2304230 (2024).

@misc{Xie2026revealing,
  author        = {Xie, W. and Gopidi, H. R. and Liu, Z. and Claes, R. and Squires, A. G. and Butler, K. T. and Scanlon, D. O. and Canepa, P.},
  title         = {{Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments}},
  eprint        = {2608.28903},
  archivePrefix = {arXiv},
  year          = {2026},
  doi           = {10.48550/arXiv.2608.28903}
}

@article{Xie2024effects,
  author  = {Xie, W. and Deng, Z. and Liu, Z. and Famprikis, T. and Butler, K. T. and Canepa, P.},
  title   = {{Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes}},
  journal = {Advanced Energy Materials},
  volume  = {14},
  pages   = {2304230},
  year    = {2024},
  doi     = {10.1002/aenm.202304230}
}

A database of Raman spectra of inorganic compounds computed with accurate hybrid functionals in density functional theory, as reference spectra for interpreting measurements. The spectra come from the dynamical matrices and polarizability tensors of structures from the Inorganic Crystal Structure Database, computed with one consistent level of theory by an automated workflow, which also gives other phonon properties such as infrared spectra. The web app lets anyone browse the database, which keeps growing as more materials are computed.

CC BY 4.0 licence

• Open the database
• GitHub

Please cite: A Database of Computed Raman Spectra of Inorganic Compounds with Accurate Hybrid Functionals, Sci. Data 11, 105 (2024).

@article{Li2024database,
  author  = {Li, Y. and Lee, D. K. J. and Cai, P. and Zhang, Z. and Gorai, P. and Canepa, P.},
  title   = {{A Database of Computed Raman Spectra of Inorganic Compounds with Accurate Hybrid Functionals}},
  journal = {Scientific Data},
  volume  = {11},
  pages   = {105},
  year    = {2024},
  doi     = {10.1038/s41597-024-02924-x}
}