lammps

There are 27 repositories under lammps topic.

lammps
lammps / lammps
Public development project of the LAMMPS MD software package
kokkos lammps molecular-dynamics simulation
Language:C++ 2663
deepmd-kit
deepmodeling / deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
ase c computational-chemistry cpp cuda deep-learning deepmd ipi jax lammps machine-learning-potential materials-science molecular-dynamics nodejs paddle potential-energy python pytorch rocm tensorflow
Language:Python 1783
pyiron
pyiron / pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
pyiron python molecular-dynamics ab-initio development-environment simulation ide ase hdf5 vasp lammps dft
Language:Jupyter Notebook 427
mrkllntschpp / lammps-tutorials
LAMMPS tutorials for Beginners
lammps lammps-tutorials
Language:Jupyter Notebook 418
usnistgov / jarvis
About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
dft md vasp lammps scikit-learn tensorflow pytorch atomistic-simulations materials-informatics mgi ai quantum-computing
Language:Python 356
jewettaij / moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
molecule-builder lammps molecular-dynamics force-fields coarse-grained-molecular-dynamics molecule-editor opls amber open-science lammps-data lammps-tool lammps-script-creator
Language:Python 303
lammps-input-files
simongravelle / lammps-input-files
LAMMPS inputs and data files
lammps molecular-dynamics inputs scripts python octave graphene ions all-atoms atomic molecular simulation polymer soft-matter water lammps-input
278
Colvars / colvars
Collective variables library for molecular simulation and analysis programs
simulation molecular-dynamics free-energy namd vmd lammps enhanced-sampling gromacs tinkerhp collective-variables
Language:C++ 233
pierrehirel / atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
science atomic-design ab-initio file-conversion atomistic-simulations dislocation materials-science cheminformatics polycrystal vasp quantum-espresso lammps gulp cif atomeye ovito siesta crystal-builder open-source physics-simulation
Language:Fortran 233
RadonPy / RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics materials-science polymer-simulation psi4 rdkit polymer-informatics
Language:Python 218
paduagroup / fftool
Tool to build force field input files for molecular simulation
molecular-dynamics force-field lammps packmol
Language:Python 181
abelcarreras / DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
vasp lammps molecular-dynamics phonopy phonon anharmonicity
Language:Python 131
lammpstutorials / lammpstutorials.github.io
LAMMPS tutorials for both beginners and advanced users
lammps molecular-dynamics molecular-dynamics-simulation monte-carlo-simulation lammps-tutorials lammps-script course step-by-step tutorial beginner carbon cnt electrolyte graphene nanotube pmf polymer charge reaxff simulation
Language:Shell 125
Marcello-Sega / pytim
a python package for the interfacial analysis of molecular simulations
simulations molecular-dynamics data-analysis mdanalysis gromacs namd charmm lammps interfaces scientific-computing willard-chandler molecular-simulations mdtraj interfacial-atoms openmm python sasa
Language:Python 93
SSAGES
SSAGESproject / SSAGES
Software Suite for Advanced General Ensemble Simulations
enhanced-sampling collective-variables lammps gromacs hoomd-blue scientific-machine-learning qbox miccom
Language:C++ 90
abelcarreras / phonolammps
LAMMPS interface for phonon calculations using phonopy
lammps phonopy phonon lammps-python-interface python-api
Language:Python 88
GRO2LAM
hernanchavezthielemann / GRO2LAM
Gromacs to Lammps simulation converter
converter gromacs gui lammps lammps-script-creator solvated
Language:Python 86
calphy
ICAMS / calphy
A Python library and command line interface for automated free energy calculations
free-energy free-energy-calculations thermodynamic-calculations molecular-dynamics lammps interatomic-potentials
Language:Python 82
openforcefield / openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
amber forcefield gromacs interoperability lammps molecular-simulation openmm
Language:Python 80
chenggroup / ai2-kit
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
chemistry cp2k deepmd hpc lammps slurm workflow mdanalysis vasp lasp ase dpdata ai4science dft quantum-chemistry
Language:Python 78
elcorto / pwtools
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.
python sqlite quantum-espresso lammps ase cp2k cpmd postprocessing preprocessing quasi-harmonic-approximation parameter-sweep radial-basis-function kernel-regression kernel-ridge-regression multivariate-regression polynomial-regression radial-distribution-function molecular-dynamics radial-pair-correlation-function
Language:Python 71
GDPy
hsulab / GDPy
Generating Deep Potential with Python
automation molecular-dynamics monte-carlo lammps ase machine-learning-interatomic-potential
Language:Python 69
pyscal
pyscal / pyscal
Python library written in C++ for calculation of local atomic structural environment
steinhardt bond-order-parameters molecular-dynamics lammps nucleation solid-state-physics order-parameters steinhardt-bond-order-parameters
Language:C++ 67
atomify
andeplane / atomify
Real time molecular dynamics in the browser using LAMMPS
atomistic-simulations lammps molecular-dynamics molecular-dynamics-simulation molecular-simulation visualization webassembly webgl
Language:C++ 64
henriasv / lammps-logfile
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
lammps
Language:Python 64
mir-group / pair_nequip_allegro
LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
lammps machine-learning molecular-dynamics gpu pytorch kokkos
Language:C++ 56
lammpstutorials / lammpstutorials-inputs
LAMMPS input from lammpstutorials.github.io
lammps lammps-data lammps-input lammps-script lammps-tutorials python python-script vmd
Language:Jupyter Notebook 53
ThFriedrich / lammps_vscode
VSCODE extension for language support of LAMMPS scripts
lammps syntax-highlighting vscode-extension treeware
Language:TypeScript 51
dadaoqiuzhi / RMD_Digging
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.
molecular-dynamics-simulation reactive-molecular-dynamics reaction-mechanism reaxff lammps materials-studio vmd matlab visulization statistic-analysis
Language:MATLAB 48
YuanbaoQiang / lammps-data-processing
针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。
lammps
Language:Python 48
pyiron / pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
python pyiron lammps vasp gaussian dft
Language:Python 47
nuwan-d / LAMMPS_tutorials_for_short_courses
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
lammps-tutorials lammps molecular-dynamics
Language:MATLAB 42
nuwan-d / polymer_metal_interface
Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
molecular-dynamics lammps-tutorials lammps
Language:Python 38
leelasd / OPLSAA-DB
Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
molecular-dynamics molecular-simulation force-field opls-aa lammps gromacs namd charmm tinker openmm thermodynamics
35
pyiron / pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib
lammps lammps-python-interface mpi4py openmpi dask-distributed
Language:Python 35
nuwan-d / graphene_tensile_test
LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample
lammps lammps-tutorials graphene molecular-dynamics
Language:MATLAB 34

lammps

lammps / lammps

deepmodeling / deepmd-kit

pyiron / pyiron

mrkllntschpp / lammps-tutorials

usnistgov / jarvis

jewettaij / moltemplate

simongravelle / lammps-input-files

Colvars / colvars

pierrehirel / atomsk

RadonPy / RadonPy

paduagroup / fftool

abelcarreras / DynaPhoPy

lammpstutorials / lammpstutorials.github.io

Marcello-Sega / pytim

SSAGESproject / SSAGES

abelcarreras / phonolammps

hernanchavezthielemann / GRO2LAM

ICAMS / calphy

openforcefield / openff-interchange

chenggroup / ai2-kit

elcorto / pwtools

hsulab / GDPy

pyscal / pyscal

andeplane / atomify

henriasv / lammps-logfile

mir-group / pair_nequip_allegro

lammpstutorials / lammpstutorials-inputs

ThFriedrich / lammps_vscode

dadaoqiuzhi / RMD_Digging

YuanbaoQiang / lammps-data-processing

pyiron / pyiron_atomistics

nuwan-d / LAMMPS_tutorials_for_short_courses

nuwan-d / polymer_metal_interface

leelasd / OPLSAA-DB

pyiron / pylammpsmpi

nuwan-d / graphene_tensile_test