Shiliang2333 / PotentialForHEA
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.
☆23Updated last month
Alternatives and similar repositories for PotentialForHEA:
Users that are interested in PotentialForHEA are comparing it to the libraries listed below
- Generate random alloys and compute various properties☆53Updated 5 months ago
- ☆11Updated last year
- A grain boundary generation code☆66Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆56Updated 6 months ago
- A toolkit for automatic calculation and analysis of elastic constants☆49Updated last year
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆30Updated 4 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆31Updated 9 years ago
- A Toolkit for GPUMD&NEP☆24Updated last week
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- ☆47Updated 3 weeks ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- A python interface of NEP☆50Updated 4 months ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆24Updated 4 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 4 months ago
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 8 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆33Updated 2 months ago
- Some scripting tools used for lammps input or output☆58Updated 2 years ago
- Ferroelectric/Ferroelastic domain wall builder☆17Updated 6 months ago
- ☆25Updated 2 years ago
- ☆39Updated 7 months ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated 3 weeks ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 7 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago