JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
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Updated
May 20, 2024 - Python
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Tool to build force field input files for molecular simulation
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Phonon anharmonicity analysis from molecular dynamics
a python package for the interfacial analysis of molecular simulations
LAMMPS interface for phonon calculations using phonopy
A project (and object) for storing, manipulating, and converting molecular mechanics data.
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
A Python library and command line interface for automated free energy calculations
Generating Deep Potential with Python
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
Interatomic potential creating using DFT training data.
(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.
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