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<p>Monte Carlo and least-squares energy minimisation techniques have been incorporated into CrystalMaker<sup>®</sup> 11, for easy and interactive modelling of crystals. Structures ranging from simple solids to molecular crystals to hybrid metal–organic frameworks have been successfully relaxed. The program features automatic assignment of empirical potentials, using an integrated library covering all atom types and many chemical scenarios. The hybrid Monte Carlo/least-squares approach provides fast relaxation whilst avoiding false minima. The Monte Carlo component can also be used for simulating temperature and pressure. Phonon dispersion curves and infrared spectra can be calculated and their vibrational modes animated within CrystalMaker<sup>®</sup>.</p> Graphical abstract <p></p>

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A new approach to molecular and lattice simulations with CrystalMaker® 11

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年8月19日

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  • Min Gao,
  • David C. Palmer,
  • Martin T. Dove

摘要

Monte Carlo and least-squares energy minimisation techniques have been incorporated into CrystalMaker® 11, for easy and interactive modelling of crystals. Structures ranging from simple solids to molecular crystals to hybrid metal–organic frameworks have been successfully relaxed. The program features automatic assignment of empirical potentials, using an integrated library covering all atom types and many chemical scenarios. The hybrid Monte Carlo/least-squares approach provides fast relaxation whilst avoiding false minima. The Monte Carlo component can also be used for simulating temperature and pressure. Phonon dispersion curves and infrared spectra can be calculated and their vibrational modes animated within CrystalMaker®.

Graphical abstract