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The Top 19 Python Molecular Dynamics Lammps Open Source Projects

Open source projects categorized as Python Molecular Dynamics Lammps
Categories > Lammps
Categories > Science > Molecular Dynamics
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44most recent commit 3 months agopypi deepmd-kit} Downloads
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685most recent commit 3 months ago
Moltemplate ⭐ 186
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
total releases 119most recent commit a year ago
Lammps Input Files ⭐ 181
LAMMPS inputs and data files
most recent commit 3 months ago
Fftool ⭐ 117
Tool to build force field input files for molecular simulation
most recent commit 3 months ago
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3most recent commit 4 months ago
Dynaphopy ⭐ 78
Phonon anharmonicity analysis from molecular dynamics
dependent packages 2total releases 37most recent commit a year agopypi dynaphopy} Downloads
Pytim ⭐ 68
a python package for the interfacial analysis of molecular simulations
dependent packages 1total releases 18most recent commit 4 months agopypi pytim} Downloads
Pwtools ⭐ 53
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.
total releases 4most recent commit 8 months ago
Calphy ⭐ 44
A Python library and command line interface for automated free energy calculations
total releases 25most recent commit 3 months ago
Gdpy ⭐ 41
Generating Deep Potential with Python
most recent commit 3 months ago
Polymer Molecular Dynamics ⭐ 21
Perform high-throughput polymer molecular dynamics simulations with ease
most recent commit 8 months ago
Peggenerator ⭐ 17
Generate PEG topology for GROMACS and LAMMPS
most recent commit 4 months ago
Nmrformd ⭐ 16
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
total releases 9most recent commit 3 months ago
Lindemann ⭐ 13
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
total releases 7most recent commit a year ago
Polymer_metal_interface ⭐ 11
Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
most recent commit 2 years ago
Gemdat ⭐ 9
Python toolkit for molecular dynamics analysis
total releases 6most recent commit 3 months ago
Simphony Lammps ⭐ 8
The LAMMPS engine-wrapper for the SimPhoNy framework
most recent commit 7 years ago
Mdproptools ⭐ 5
A Python package for LAMMPS analysis tools
total releases 3most recent commit 7 months ago
The 3 Most Depended On Python Molecular Dynamics Lammps Open Source Projects
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44latest release October 27, 2023most recent commit 3 months agopypi deepmd-kit} Downloads
Dynaphopy ⭐ 78
Phonon anharmonicity analysis from molecular dynamics
dependent packages 2total releases 37latest release December 22, 2022most recent commit a year agopypi dynaphopy} Downloads
Pytim ⭐ 68
a python package for the interfacial analysis of molecular simulations
dependent packages 1total releases 18latest release January 23, 2022most recent commit 4 months agopypi pytim} Downloads
The 10 Latest Releases In Python Molecular Dynamics Lammps Open Source Projects
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685latest release November 18, 2023most recent commit 3 months ago
Gemdat ⭐ 9
Python toolkit for molecular dynamics analysis
total releases 6latest release November 17, 2023most recent commit 3 months ago
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44latest release October 27, 2023most recent commit 3 months agopypi deepmd-kit} Downloads
Calphy ⭐ 44
A Python library and command line interface for automated free energy calculations
total releases 25latest release October 13, 2023most recent commit 3 months ago
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3latest release July 21, 2023most recent commit 4 months ago
Dynaphopy ⭐ 78
Phonon anharmonicity analysis from molecular dynamics
dependent packages 2total releases 37latest release December 22, 2022most recent commit a year agopypi dynaphopy} Downloads
Lindemann ⭐ 13
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
total releases 7latest release January 26, 2022most recent commit a year ago
Pytim ⭐ 68
a python package for the interfacial analysis of molecular simulations
dependent packages 1total releases 18latest release January 23, 2022most recent commit 4 months agopypi pytim} Downloads
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