Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib
☆38Nov 2, 2026Updated this week
Alternatives and similar repositories for pylammpsmpi
Users that are interested in pylammpsmpi are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using MPI pa…☆11Jun 16, 2021Updated 5 years ago
- A Python library and command line interface for automated free energy calculations☆95Oct 11, 2026Updated 3 weeks ago
- A general parser for VASP☆16Oct 26, 2026Updated last week
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 8 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- ☆79Jun 17, 2026Updated 4 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 4 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative …☆12Feb 27, 2021Updated 5 years ago
- More efficient and faster version of pyscal☆31Updated this week
- A real-space DFT code☆15Dec 4, 2020Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆23May 7, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- LAMMPS interface for phonon calculations using phonopy☆96Nov 5, 2025Updated 11 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆15Aug 5, 2026Updated 2 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 7 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆55Updated this week
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months ago
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆85Updated this week
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Examples demonstrating how to reproduce the results in the paper.☆72Nov 6, 2024Updated last year
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆21Mar 13, 2023Updated 3 years ago
- A plugin to AiiDA for running simulations with VASP☆66Updated this week
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆72Aug 28, 2026Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆159Jun 27, 2024Updated 2 years ago
- Efficient and easy to use fortran implementation of the Ewald summation method☆19Jun 27, 2023Updated 3 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆22Sep 21, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆15Dec 17, 2025Updated 10 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆13Nov 4, 2025Updated 11 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆24Jun 23, 2020Updated 6 years ago
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 9 months ago
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago