Work

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

Year: 2025

Type: article

Abstract: 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

Source: MRS Communications

DOI: 10.1557/s43579-025-00793-y

Authors: Min Gao, David C. Palmer, Martin T. Dove

Institutions: Queen Mary University of London, Guizhou University, Sichuan University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,390

OpenAlex ID: W4413311706

FWCI: 2.256

Cites: 29

Cited by: 5

Related to: 10