Jonsnow-willow / GPUMD-WizardLinks
Material structure processing software based on ASE (Atomic Simulation Environment)
☆62Updated last week
Alternatives and similar repositories for GPUMD-Wizard
Users that are interested in GPUMD-Wizard are comparing it to the libraries listed below
Sorting:
- Some scripts for gpumd and nep☆54Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆93Updated last week
- A Python interface for GPUMD☆32Updated 2 years ago
- Some examples of GPUMD☆23Updated last year
- Some scripts for gpumd and nep☆21Updated last year
- A Toolkit for GPUMD&NEP☆65Updated last week
- CPU version of NEP☆80Updated 3 weeks ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆44Updated 3 weeks ago
- A python interface of NEP☆63Updated this week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Updated this week
- Tutorials on atomic simulations related to my research☆31Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Updated 3 years ago
- Anharmonic Lattice Dynamics☆162Updated 2 weeks ago
- Tutorials related to GPUMD☆58Updated last month
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆28Updated 4 years ago
- ☆17Updated 6 months ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆69Updated 2 weeks ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆31Updated last month
- Export Eigenvectors from Phonopy format to VESTA☆49Updated 10 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 6 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆31Updated 3 weeks ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 10 months ago
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Concentric Approximation - Non-adiabatic Coupling☆25Updated 8 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.☆35Updated 3 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated last year
- ☆29Updated 3 years ago
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago