initqp / somdLinks
Molecular dynamics package designed for the SIESTA DFT code.
☆17Updated last week
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 11 months ago
- Tools for Phono(3)py power users.☆34Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆38Updated this week
- ☆13Updated 2 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 8 months ago
- 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…☆23Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated last month
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- Some scripts for gpumd and nep☆20Updated 10 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated this week
- Interfacial Phonon code☆28Updated 3 years ago
- Phonons from ML force fields☆23Updated last month
- Tutorials related to GPUMD☆43Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 9 months ago
- A Toolkit for GPUMD&NEP☆43Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 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
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆22Updated 3 years ago
- ☆42Updated 7 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated 8 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year