Shiliang2333 / PotentialForHEALinks
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
Alternatives and similar repositories for PotentialForHEA
Users that are interested in PotentialForHEA are comparing it to the libraries listed below
Sorting:
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆47Updated this week
- A grain boundary generation code☆79Updated 2 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆105Updated 3 weeks ago
- ☆60Updated last year
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 4 years ago
- A python interface of NEP☆64Updated last month
- Examples demonstrating how to reproduce the results in the paper.☆67Updated last year
- ☆72Updated 7 months ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆64Updated last week
- Some scripts for gpumd and nep☆21Updated last year
- A Toolkit for GPUMD&NEP☆85Updated last week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Tutorials related to GPUMD☆68Updated this week
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- Generate random alloys and compute various properties☆63Updated last year
- Tutorials on atomic simulations related to my research☆31Updated 3 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆57Updated 6 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Updated 3 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆31Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- Site-Occupation Disorder☆47Updated 8 months ago
- Some scripting tools used for lammps input or output☆62Updated 6 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated 2 months ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- Ferroelectric/Ferroelastic domain wall builder☆23Updated last year
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 11 months ago
- ☆45Updated 7 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆37Updated 9 years ago
- ☆29Updated 3 years ago