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lammps

lammps /lammps

Public development project of the LAMMPS MD software package

simulation molecular-dynamics lammps kokkos

UpdatedMar 17, 2025
C++

deepmd-kit

deepmodeling /deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry lammps materials-science paddle ipi rocm ase jax potential-energy deepmd

UpdatedMar 18, 2025
Python

pyiron

pyiron /pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

python dft simulation ide molecular-dynamics vasp hdf5 lammps development-environment ab-initio ase pyiron

UpdatedMar 15, 2025
Jupyter Notebook

mrkllntschpp /lammps-tutorials

LAMMPS tutorials for Beginners

lammps lammps-tutorials

UpdatedFeb 19, 2023
Jupyter Notebook

usnistgov /jarvis

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/watch?v=2-XHeC8gbeY

ai dft tensorflow scikit-learn pytorch vasp quantum-computing lammps materials-informatics atomistic-simulations md mgi

UpdatedMar 6, 2025
Python

jewettaij /moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

molecular-dynamics open-science coarse-grained-molecular-dynamics lammps amber opls force-fields molecule-builder molecule-editor lammps-script-creator lammps-data lammps-tool

UpdatedMar 18, 2025
Python

lammps-input-files

simongravelle /lammps-input-files

LAMMPS inputs and data files

python polymer simulation atomic inputs scripts molecular-dynamics octave graphene ions lammps molecular water soft-matter all-atoms lammps-input

UpdatedOct 9, 2024

Colvars /colvars

Collective variables library for molecular simulation and analysis programs

simulation molecular-dynamics vmd lammps namd free-energy gromacs enhanced-sampling collective-variables tinkerhp

UpdatedMar 17, 2025
C++

pierrehirel /atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

gulp open-source science cheminformatics vasp atomic-design lammps cif physics-simulation materials-science ab-initio quantum-espresso file-conversion atomistic-simulations siesta dislocation polycrystal atomeye ovito crystal-builder

UpdatedFeb 27, 2025
Fortran

RadonPy /RadonPy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

data-science polymer simulation modeling molecular-dynamics molecular-dynamics-simulation lammps rdkit materials-science materials-informatics data-driven-design polymer-simulation high-throughput-computing psi4 polymer-informatics

UpdatedFeb 3, 2025
Python

paduagroup /fftool

Tool to build force field input files for molecular simulation

molecular-dynamics lammps force-field packmol

UpdatedFeb 20, 2025
Python

abelcarreras /DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics

molecular-dynamics phonopy vasp phonon lammps anharmonicity

UpdatedNov 7, 2024
Python

lammpstutorials /lammpstutorials.github.io

LAMMPS tutorials for both beginners and advanced users

tutorial course polymer simulation molecular-dynamics graphene molecular-dynamics-simulation lammps monte-carlo-simulation beginner carbon charge nanotube pmf electrolyte step-by-step cnt reaxff lammps-tutorials lammps-script

UpdatedDec 9, 2024

SSAGES

SSAGESproject /SSAGES

Software Suite for Advanced General Ensemble Simulations

lammps gromacs enhanced-sampling qbox collective-variables hoomd-blue scientific-machine-learning miccom

UpdatedFeb 24, 2023
C++

abelcarreras /phonolammps

LAMMPS interface for phonon calculations using phonopy

phonopy phonon lammps python-api lammps-python-interface

UpdatedAug 29, 2024
Python

Marcello-Sega /pytim

a python package for the interfacial analysis of molecular simulations

python molecular-dynamics openmm scientific-computing data-analysis lammps charmm simulations molecular-simulations namd gromacs interfaces mdanalysis mdtraj willard-chandler interfacial-atoms sasa

UpdatedMar 16, 2025
Python

calphy

ICAMS /calphy

A Python library and command line interface for automated free energy calculations

molecular-dynamics lammps free-energy free-energy-calculations interatomic-potentials thermodynamic-calculations

UpdatedDec 10, 2024
Python

GRO2LAM

hernanchavezthielemann /GRO2LAM

Gromacs to Lammps simulation converter

converter gui lammps gromacs solvated lammps-script-creator

UpdatedDec 9, 2023
Python

openforcefield /openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.

openmm interoperability molecular-simulation lammps gromacs amber forcefield

UpdatedMar 17, 2025
Python

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 molecular-dynamics lammps preprocessing quantum-espresso polynomial-regression cp2k multivariate-regression radial-basis-function kernel-regression postprocessing radial-distribution-function ase parameter-sweep kernel-ridge-regression quasi-harmonic-approximation cpmd radial-pair-correlation-function

UpdatedJul 30, 2024
Python

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