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GASP

  • Openness:3 ★★★
  • Document quality:2 ★★☆

An application for structure prediction based on the genetic algorithm. This application can predict the structure and composition of stable phase of crystals, molecules, atomic clusters, and so on by using first-principles calculation and molecular dynamics. This application implements interfaces with various programs such as VASP, LAMMPS, MOPAC, GULP, JDFTx, etc, and runs efficiently on parallel computing architectures.

Information
Last Update:2024/10/10

Official site

https://hennig.mse.ufl.edu/software/

License

GPL v3

Availability

Compilation is necessary for Unix/Linux
Binaries are available for Linux
Core Developers

William W. Tipton,
Ben Revard,
Stewart Wenner,
Richard G. Hennig
Related App
Document
  • A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials, W. W. Tipton, and R. G. Hennig, J. Phys.: Cond. Matter 25, 495401 (2013). [doi:10.1088/0953-8984/25/49/495401]
  • Structure and Stability Prediction of Compounds with Evolutionary Algorithms, B. C. Revard, W. W. Tipton, and R. G. Hennig, Topics in Current Chemistry 345, 181 (2014). [doi:10.1007/128_2013_489]
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