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Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon, Stephen K. Wolff, Daniel J. Grimwood, Dylan Jayatilaka, Mark A. Spackman
CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of molecular crystal structures, especially through the decorated Hirshfeld surface and its corresponding two-dimensional fingerprint, and through the visualization of void spaces in the crystal via isosurfaces of the promolecule electron density. Over the past decade, significant changes and enhancements have been incorporated into the program, such as the capacity to accurately and quickly calculate and visualize quantitative intermolecular interactions and, perhaps most importantly, the ability to interface with the Gaussian and NWChem programs to calculate quantum-mechanical properties of molecules. The current version, CrystalExplorer21 , incorporates these and other changes, and the software can be downloaded and used free of charge for academic research.
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Spackman, P. R., Turner, M. J., McKinnon, J. J., Wolff, S. K., Grimwood, D. J., Jayatilaka, D., & Spackman, M. A. (2021). CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals. Journal of Applied Crystallography, 54(3), 1006–1011. https://doi.org/10.1107/s1600576721002910
Spackman, Peter R., et al. "CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals." Journal of Applied Crystallography, vol. 54, no. 3, 2021, pp. 1006–1011, https://doi.org/10.1107/s1600576721002910.
Spackman, Peter R., Michael J. Turner, Joshua J. McKinnon, Stephen K. Wolff, Daniel J. Grimwood, Dylan Jayatilaka, and Mark A. Spackman. "CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals." Journal of Applied Crystallography 54, no. 3 (2021): 1006–1011. https://doi.org/10.1107/s1600576721002910.
Spackman P. R., Turner M. J., McKinnon J. J. [и др.] CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals // Journal of Applied Crystallography. — 2021. — Vol. 54, № 3. — P. 1006–1011. — URL: https://doi.org/10.1107/s1600576721002910
@article{spackman2021crystalexplorer,
title = {{CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals}},
author = {Peter R. Spackman and Michael J. Turner and Joshua J. McKinnon and Stephen K. Wolff and Daniel J. Grimwood and Dylan Jayatilaka and Mark A. Spackman},
journal = {Journal of Applied Crystallography},
year = {2021},
volume = {54},
number = {3},
pages = {1006--1011},
doi = {10.1107/s1600576721002910},
url = {https://doi.org/10.1107/s1600576721002910}
}TY - JOUR AU - Spackman, Peter R. AU - Turner, Michael J. AU - McKinnon, Joshua J. AU - Wolff, Stephen K. AU - Grimwood, Daniel J. AU - Jayatilaka, Dylan AU - Spackman, Mark A. TI - CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals JO - Journal of Applied Crystallography VL - 54 IS - 3 SP - 1006 EP - 1011 PY - 2021 DA - 2021/04/27 DO - 10.1107/s1600576721002910 UR - https://doi.org/10.1107/s1600576721002910 ER -
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