hhmmxr / toolsLinks
Some scripts for gpumd and nep
☆21Updated last year
Alternatives and similar repositories for tools
Users that are interested in tools are comparing it to the libraries listed below
Sorting:
- Some examples of GPUMD☆23Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- A Python interface for GPUMD☆33Updated 3 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆63Updated this week
- Tutorials on atomic simulations related to my research☆31Updated 3 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆47Updated this week
- GPUMD and LAMMPS helper functions for thermal computations☆26Updated 3 years ago
- ☆18Updated 8 months ago
- A Toolkit for GPUMD&NEP☆85Updated this week
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆31Updated 2 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 11 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆105Updated 2 weeks ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated 2 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated 3 weeks ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆22Updated last week
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 4 years ago
- A python interface of NEP☆64Updated last month
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 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
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Some scripts for gpumd and nep☆57Updated last week
- CPU version of NEP☆81Updated 2 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆32Updated last month
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆26Updated 2 years ago
- ☆45Updated 7 years ago
- Tutorials related to GPUMD☆67Updated this week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 6 months ago
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆36Updated 4 months ago
- Export Eigenvectors from Phonopy format to VESTA☆50Updated 11 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆71Updated 2 weeks ago