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Search results for lammps
lammps
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64 search results found
Lammps
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1,944
Public development project of the LAMMPS MD software package
Deepmd Kit
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1,303
A deep learning package for many-body potential energy representation and molecular dynamics
Pyiron
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316
pyiron - an integrated development environment (IDE) for computational materials science.
Jarvis
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260
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94A
Moltemplate
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186
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Lammps Input Files
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181
LAMMPS inputs and data files
Lammps Tutorials
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173
LAMMPS tutorials for Beginners
Colvars
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167
Collective variables module for molecular simulation and analysis programs
Atomsk
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165
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Fftool
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117
Tool to build force field input files for molecular simulation
Radonpy
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98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Ssages
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80
Software Suite for Advanced General Ensemble Simulations
Dynaphopy
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78
Phonon anharmonicity analysis from molecular dynamics
Pytim
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68
a python package for the interfacial analysis of molecular simulations
Phonolammps
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67
LAMMPS interface for phonon calculations using phonopy
Lammpstutorials.github.io
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65
LAMMPS tutorials for both beginners and advanced users
Gro2lam
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58
Gromacs to Lammps simulation converter
Openff Interchange
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57
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Pyscal
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55
Python library written in C++ for calculation of local atomic structural environment
Pwtools
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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.
Calphy
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44
A Python library and command line interface for automated free energy calculations
Gdpy
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41
Generating Deep Potential with Python
Lammps_vscode
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38
VSCODE extension for language support of LAMMPS scripts
Ai2 Kit
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36
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Pyiron_atomistics
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31
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Pylammpsmpi
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24
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
Examinimd
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24
Molecular dynamics proxy application based on Kokkos
Atomify
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22
Real time molecular dynamics in the browser using LAMMPS
Polymer Molecular Dynamics
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21
Perform high-throughput polymer molecular dynamics simulations with ease
Vipster
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21
Visualization and editing of periodic molecular structure files.
Aiida Lammps
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20
LAMMPS plugin for AiiDA
Pair_allegro
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19
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
Rmd_digging
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18
RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.
Cabanamd
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18
Molecular dynamics proxy application based on Cabana
Longbow
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17
Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
Peggenerator
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17
Generate PEG topology for GROMACS and LAMMPS
Nmrformd
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16
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
Lammps_brownian
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14
custom LAMMPS fix used for Brownian Dynamics Simulation (Overdamped Langevin)
Aces
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14
A wrapper for many computational codes of thermal conductivity
Aenet Lammps
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14
This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural network (ANN) potential parameter file of BCC iron.
Scema
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14
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
Playmol
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13
Playmol is a(nother) software for building molecular models
Lammps Logfile
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13
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
Lindemann
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13
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
Complexmixtures.jl
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12
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Polymer_metal_interface
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11
Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
Thermo
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11
GPUMD and LAMMPS helper functions for thermal computations
Tacoxdna
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11
A collection of tools for DNA modelling
Dftfit
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11
Interatomic potential creating using DFT training data.
Nnmdkit
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10
Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics simulations
Gemdat
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9
Python toolkit for molecular dynamics analysis
How To Lammps
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9
How-to perform LAMMPS simulations
Lammps Testing
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9
Collection of regression tests for LAMMPS MD code
Ml_for_kirigami_design
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9
Python package to model and to perform topology optimization for graphene kirigami using deep learning
Simphony Lammps
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8
The LAMMPS engine-wrapper for the SimPhoNy framework
New Version Spectral Decomposition Python Tools
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8
(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.
Old Lammps Inputs
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7
LAMMPS tutorials for both beginners and advanced users
Atb2lammps
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7
Convert files from the ATB repository to LAMMPS format
Lammps Plugins
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6
Collection of LAMMPS plugins
Emc Pypi
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6
Python interface for Enhanced Monte Carlo (EMC)
Lammps_tutorials_for_short_courses
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6
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
Dcdfort
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5
Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
Mdproptools
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5
A Python package for LAMMPS analysis tools
Kim Property
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5
KIM-PROPERTY utility module
1-64 of 64 search results
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