simongravelle / DOS-VACF-LAMMPSView external linksLinks
Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
☆19Aug 19, 2024Updated last year
Alternatives and similar repositories for DOS-VACF-LAMMPS
Users that are interested in DOS-VACF-LAMMPS are comparing it to the libraries listed below
Sorting:
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 5 months ago
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Sep 28, 2020Updated 5 years ago
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 3 weeks ago
- A Python package for LAMMPS analysis tools☆14Mar 27, 2025Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆39Oct 1, 2025Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated last month
- A GPU-enabled Brownian dynamics package for simulation of polymeric solutions☆14Feb 26, 2023Updated 2 years ago
- eXtended Equivairant Graph Neural Network☆14Jul 23, 2025Updated 6 months ago
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆70Jul 16, 2021Updated 4 years ago
- On-the-fly calculation of Transport Properties☆28Jun 19, 2023Updated 2 years ago
- CmuMD implementation for PLUMED2☆22Aug 4, 2023Updated 2 years ago
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- ab-Initio Configuration Sampling tool kit (abICS)☆18Dec 13, 2025Updated 2 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- Collection of tools to help initialize and manipulate geometries in two and three dimensions.☆23Jan 23, 2026Updated 3 weeks ago
- Personal functions for making Pyplot Python figures☆20Oct 1, 2024Updated last year
- A Python package for building nonparametric force fields from machine learning☆16Feb 12, 2020Updated 6 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- ☆27Dec 16, 2024Updated last year
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Jul 14, 2023Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Feb 7, 2026Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆23Aug 31, 2025Updated 5 months ago
- Free energy perturbation in LAMMPS.☆23Apr 18, 2021Updated 4 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- ☆28Aug 14, 2022Updated 3 years ago
- LAMMPS input from lammpstutorials.github.io☆58Oct 1, 2025Updated 4 months ago
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25May 3, 2025Updated 9 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆27Aug 14, 2019Updated 6 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Jun 19, 2023Updated 2 years ago
- LAMMPS inputs and data files☆293Oct 9, 2024Updated last year
- LAMMPS tutorials for both beginners and advanced users☆136Oct 2, 2025Updated 4 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Mar 22, 2022Updated 3 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago