Convert files from the ATB repository to LAMMPS format
☆22Aug 26, 2025Updated last year
Alternatives and similar repositories for atb2lammps
Users that are interested in atb2lammps are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and scripts from recent publications☆10Apr 21, 2025Updated last year
- Personal functions for making figures in Python☆20Sep 26, 2026Updated last month
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 8 months ago
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 9 months ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated 2 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.
- LAMMPS inputs and data files☆311Oct 9, 2024Updated 2 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆18Sep 18, 2022Updated 4 years ago
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25May 3, 2025Updated last year
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 9 years ago
- 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
- Generate PEG topology for GROMACS and LAMMPS☆26Oct 16, 2026Updated 3 weeks ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users☆150Sep 14, 2026Updated last month
- ☆10Jul 19, 2019Updated 7 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.
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆23May 7, 2026Updated 6 months ago
- LAMMPS input from lammpstutorials.github.io☆65Oct 1, 2025Updated last year
- How-to perform LAMMPS simulations☆16Nov 27, 2023Updated 2 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆20Nov 21, 2019Updated 6 years ago
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆32Oct 31, 2026Updated last week
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 5 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated 2 years ago
- GROMACS input files☆19May 17, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆16Nov 15, 2023Updated 2 years ago
- A package to compute the heat flux for MACE machine-learned force fields☆12Sep 12, 2026Updated last month
- ☆16Dec 17, 2024Updated last year
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- Gromacs to Lammps simulation converter☆95Dec 9, 2023Updated 2 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- ☆10Jun 9, 2026Updated 4 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆47Oct 14, 2026Updated 3 weeks ago
- ☆14Nov 8, 2025Updated 11 months ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆24Sep 27, 2022Updated 4 years ago
- Assessment and Application of Universal Machine Learning Interatomic Potentials in Solid-State Electrolyte Research☆12Oct 7, 2025Updated last year
- Debye's scattering equation & other analysis of atomistic models.☆59Jan 8, 2026Updated 9 months ago
- A GPU-enabled Brownian dynamics package for simulation of polymeric solutions☆14Feb 26, 2023Updated 3 years ago