Interfaces for atomistic simulation codes and workflows
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Updated
Jun 9, 2024 - Jupyter Notebook
Interfaces for atomistic simulation codes and workflows
A deep learning package for many-body potential energy representation and molecular dynamics
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
Public development project of the LAMMPS MD software package
pyiron - an integrated development environment (IDE) for computational materials science.
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Python toolkit for molecular dynamics analysis
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
Collective variables library for molecular simulation and analysis programs
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
A project (and object) for storing, manipulating, and converting molecular mechanics data.
SEAMM step for calculating thermal conductivity
LAMMPS inputs and data files
a python package for the interfacial analysis of molecular simulations
VSCODE extension for language support of LAMMPS scripts
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