initqp / somdLinks
Molecular dynamics package designed for the SIESTA DFT code.
☆17Updated 3 weeks ago
Alternatives and similar repositories for somd
Users that are interested in somd are comparing it to the libraries listed below
Sorting:
- This GitHub repository contains additional information supporting published manuscripts☆17Updated last year
- Tutorials on atomic simulations related to my research☆30Updated 3 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆25Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆40Updated this week
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 9 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Some scripts for gpumd and nep☆20Updated 11 months ago
- ☆27Updated last month
- Tools for Phono(3)py power users.☆34Updated last year
- ☆43Updated 7 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated 8 months ago
- ☆13Updated 2 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 10 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆22Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆26Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 5 months ago
- Tutorials related to GPUMD☆44Updated 4 months ago
- A Toolkit for GPUMD&NEP☆43Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Interfacial Phonon code☆28Updated 3 years ago
- A python interface of NEP☆61Updated 9 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- ☆48Updated 11 months ago