aguang5241 / HEA-MLView external linksLinks
An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.
☆28Nov 17, 2025Updated 2 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:
- DFT dataset and machine learning models for high entropy alloys☆22Apr 19, 2024Updated last year
- 根据高熵合金成分计算其混合熵、混合焓、原子半径差及价电子浓度的小工具☆17Mar 11, 2022Updated 3 years ago
- Generate random alloys and compute various properties☆66Jan 29, 2026Updated 2 weeks ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- ☆12Aug 8, 2021Updated 4 years ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆12Mar 19, 2013Updated 12 years ago
- DFT simulation of He atom☆13Sep 21, 2021Updated 4 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.☆38Dec 23, 2025Updated last month
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆38Apr 28, 2016Updated 9 years ago
- A general parser for VASP☆15Feb 10, 2026Updated last week
- OpenIEC: An open-source code for interfacial energy calculation in alloys☆38Dec 2, 2023Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- This is the code for the paper 'Machine learning-enabled high-entropy alloy discovery'☆84Sep 26, 2023Updated 2 years ago
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated last year
- Statistical Mechanics on Lattices☆92Feb 9, 2026Updated last week
- Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (…☆24Jan 20, 2026Updated 3 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Aug 2, 2023Updated 2 years ago
- Physics Informed Neural Network constrained to follow Gibbs Free Energy Equation☆18Jul 7, 2025Updated 7 months ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆23Oct 9, 2019Updated 6 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 2 years ago
- APEX: Alloy Properties EXplorer using simulations☆42May 7, 2025Updated 9 months ago
- Computational Microelectronics, 2018 Fall☆17Dec 17, 2018Updated 7 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Oct 23, 2015Updated 10 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆35Jan 29, 2026Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated 2 weeks ago
- A grain boundary generation code☆81Sep 12, 2023Updated 2 years ago
- 单纯形法,运输问题的Python简单实现。最优化方法课程作业,设计一个可以运行的平台软件,可以选择单纯形、运输问题求解。☆14Jan 5, 2021Updated 5 years ago
- This repository will house information and code examples of pulling thermodynamic data from metal alloy systems from the NIST alloy data …☆11Jun 2, 2022Updated 3 years ago
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- Run and manage EMTO-DFT calculations easily with this Python package☆11Jan 10, 2021Updated 5 years ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- 量子力学趣味简史☆11Jul 16, 2020Updated 5 years ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Updated this week
- TED-GEN: a universal, efficient image generation framework for electron microscopy☆10May 7, 2025Updated 9 months ago