aguang5241 / HEA_ML
High-Entropy Alloy (Al-Fe-Co-Cr-Ni) Design Combined with First-Principles Calculation and Machine Learning
☆22Updated 7 months ago
Alternatives and similar repositories for HEA_ML:
Users that are interested in HEA_ML are comparing it to the libraries listed below
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- Generate random alloys and compute various properties☆53Updated 3 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆30Updated 8 years ago
- generator of simple atomistic models☆27Updated 6 years ago
- A module for ASE for elastic constants calculation.☆41Updated last month
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆25Updated 5 years ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆22Updated 5 years ago
- A toolkit for automatic calculation and analysis of elastic constants☆49Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Scripts to extract various properties from VASP OUTCAR file☆11Updated last year
- A software to calculate thermal conductivity quickly and accurately☆34Updated 5 years ago
- quick analysis of vasp calculation☆35Updated 9 months ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆12Updated 5 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.☆21Updated last month
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆25Updated 5 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆36Updated 6 months ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆10Updated 12 years ago
- POST code for second order elastic constant☆40Updated 4 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 3 months ago
- Ferroelectric/Ferroelastic domain wall builder☆17Updated 5 months ago
- A Python suite for manipulating VASP input and output☆45Updated 9 months ago
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- Code to convert DFPT modes in OUTCAR files to VESTA images☆23Updated 2 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆56Updated 5 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 6 months ago