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Projects in Awesome Lists tagged with lammps
A curated list of projects in awesome lists tagged with lammps .
https://github.com/lammps/lammps
Public development project of the LAMMPS MD software package
kokkos lammps molecular-dynamics simulation
Last synced: 30 Sep 2024
https://github.com/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 lammps materials-science molecular-dynamics nodejs potential-energy python pytorch rocm tensorflow
Last synced: 30 Sep 2024
https://github.com/mrkllntschpp/lammps-tutorials
LAMMPS tutorials for Beginners
Last synced: 02 Aug 2024
https://github.com/usnistgov/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
ai atomistic-simulations dft lammps materials-informatics md mgi pytorch quantum-computing scikit-learn tensorflow vasp
Last synced: 29 Sep 2024
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp
Last synced: 28 Sep 2024
https://github.com/Colvars/colvars
Collective variables library for molecular simulation and analysis programs
collective-variables enhanced-sampling free-energy gromacs lammps molecular-dynamics namd simulation tinkerhp vmd
Last synced: 03 Aug 2024
https://github.com/mir-group/pair_allegro
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
gpu kokkos lammps machine-learning molecular-dynamics pytorch
Last synced: 02 Aug 2024
https://github.com/phanakata/ml_for_kirigami_design
Python package to model and to perform topology optimization for graphene kirigami using deep learning
convolutional-neural-networks deep-learning graphene lammps material-design scikit-learn tensorflow tensorflow-models topology-optimization
Last synced: 26 Sep 2024
https://github.com/costrouc/dftfit
Interatomic potential creating using DFT training data.
dft global-optimization lammps md quantum-espresso vasp
Last synced: 29 Sep 2024
https://github.com/sgsaenger/vipster
Visualization and editing of periodic molecular structure files.
atom cpmd cpp17 emscripten gui lammps molecule pwscf python quantum-espresso visualization xyz
Last synced: 26 Sep 2024
https://github.com/kevinshen56714/emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
lammps lammps-data lammps-python-interface molecular-dynamics molecular-dynamics-simulation monte-carlo smiles-strings
Last synced: 02 Oct 2024
https://github.com/simongravelle/gallery
Molecular art
atom bash digital-art fullerene graphene gromacs lammps molecular-dynamics-simulation molecule vmd wallpaper
Last synced: 29 Sep 2024
https://github.com/seatonullberg/lammps-trajectory-explorer
Bokeh dashboard to visualize LAMMPS trajectory files
bokeh lammps molecular-dynamics visualization
Last synced: 02 Oct 2024
https://github.com/kevinshen56714/polymer-molecular-dynamics
Modern, fast, python framework for building LAMMPS input and data files for predicting polymer properties
computing computing-framework data-science high-performance-computing informatics lammps lammps-data lammps-input machine-learning machine-learning-pipelines materials-informatics molecular-dynamics molecular-dynamics-simulation polymer pypi pypi-package python python-library python3 simulations
Last synced: 02 Oct 2024