LAMMPS pair style that allows to interface with Python, in order to use ML potentials for forces calculations. The interface is agnostic with respect to the specific Python framework utilized to ...

This is a Python wrapper toolkit for molecular statics/dynamics simulations using open-source MD simulator code LAMMPS. lat_param_n_cohE_0K.py is an example code which calculates the cohesive energy ...

Molecular descriptors characterize the biological, physical, and chemical properties of molecules and have long been used for understanding molecular interactions and facilitating materials design.

LAMMPS is one of the most widely used tools for running simulations for research in molecular dynamics. While the tool itself is fairly easy to use, more often than not you’ll need to customize it to ...