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Awesome GitHub RepositoriesCustom Potential Implementations
Development of user-defined interatomic potentials by overriding core force calculation methods.
Distinct from Interatomic Potentials: Specializes general interatomic potentials by focusing on the user's ability to implement custom interaction styles.
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Awesome Custom Potential Implementations GitHub Repositories
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- lammps/lammps
lammps/lammps
2,783在 GitHub 上查看This project is a parallel simulation engine and molecular dynamics simulator designed to model the physical movements of atoms and molecules. It functions as an interatomic potential framework for calculating forces between particles and a materials analysis tool for computing thermodynamic, structural, and transport properties of solids and fluids. The engine is distinguished by its high-performance computing capabilities, utilizing spatial-domain decomposition and message-passing interface communication to distribute workloads across processors. It supports multi-backend GPU acceleration v
Implements new interaction styles for bonds and angles by overriding core force methods.
C++kokkoslammpsmolecular-dynamics
