initqp / somdLinks
Molecular dynamics package designed for the SIESTA DFT code.
☆17Updated 2 months 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☆19Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Updated this week
- Tutorials on atomic simulations related to my research☆31Updated 3 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆48Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 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…☆27Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Updated 9 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Updated last year
- ☆45Updated 7 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
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 10 months ago
- Some scripts for gpumd and nep☆21Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Updated last year
- ☆16Updated 3 months ago
- ☆13Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆45Updated 11 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated 3 weeks ago
- ☆20Updated 4 years ago
- Deep Potential Evolution Accelerator☆20Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- TDEP Tutorials☆34Updated 7 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago