aguang5241 / HEA-MLLinks
An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.
☆22Updated 9 months ago
Alternatives and similar repositories for HEA-ML
Users that are interested in HEA-ML are comparing it to the libraries listed below
Sorting:
- Generate random alloys and compute various properties☆53Updated 6 months ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆32Updated 9 years ago
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆25Updated 5 years ago
- A grain boundary generation code☆67Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- generator of simple atomistic models☆28Updated 6 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 8 months ago
- A toolkit for automatic calculation and analysis of elastic constants☆50Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- A module for ASE for elastic constants calculation.☆42Updated 4 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years 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.☆24Updated last month
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆30Updated last month
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Tools for Phono(3)py power users.☆33Updated last year
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆22Updated 5 years ago
- A code to compute the radial distribution function☆20Updated 6 years ago
- A Python suite for manipulating VASP input and output☆46Updated 11 months ago
- A computational framework to automate point defect calculations☆36Updated 7 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 5 months ago
- Band structure unfolding made easy!☆53Updated this week
- 新生入学培训资料☆19Updated 2 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 7 months ago
- Site-Occupation Disorder☆43Updated 2 months ago