initqp / somd
Molecular dynamics package designed for the SIESTA DFT code.
☆14Updated 3 weeks ago
Alternatives and similar repositories for somd:
Users that are interested in somd are comparing it to the libraries listed below
- This GitHub repository contains additional information supporting published manuscripts☆16Updated 5 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆29Updated 3 weeks ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆18Updated 2 weeks ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆28Updated 2 months ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- Tools for Phono(3)py power users.☆32Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- ☆25Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last week
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 5 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆26Updated 10 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆32Updated 2 years ago
- TDEP Tutorials☆24Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆24Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆17Updated 2 years ago
- ☆10Updated last year
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆12Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 8 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 10 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 3 months ago