envyuan / High-entropy-alloy-calculation-toolView external linksLinks
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
Alternatives and similar repositories for High-entropy-alloy-calculation-tool
Users that are interested in High-entropy-alloy-calculation-tool are comparing it to the libraries listed below
Sorting:
- An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.☆28Nov 17, 2025Updated 3 months 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
- ☆12Aug 8, 2021Updated 4 years ago
- High Entropy Alloys (HEAs) are multi-chemical elements alloys with exceptional physical properties. HEAs have sparked the interest in eng…☆11Jan 2, 2022Updated 4 years ago
- CATBench, the Intel Cache Allocation Technology benchmarking suite described in our tech report, "Simple Cache Partitioning for Networked…☆12Oct 6, 2017Updated 8 years ago
- Deep Potential Evolution Accelerator☆21Updated this week
- This is the code for the paper 'Machine learning-enabled high-entropy alloy discovery'☆84Sep 26, 2023Updated 2 years ago
- Pythonic electronic structure theory.☆23Updated this week
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- Python-based plane wave density functional theory code for educational purposes☆33Mar 17, 2025Updated 11 months ago
- ☆32Nov 10, 2023Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Feb 6, 2026Updated last week
- ☆64Oct 8, 2024Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated 3 weeks ago
- Generate random alloys and compute various properties☆66Jan 29, 2026Updated 2 weeks ago
- The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating …☆66Jun 23, 2025Updated 7 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆91Jan 19, 2026Updated 3 weeks ago
- AI-enhanced computational chemistry☆131Dec 26, 2025Updated last month
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆114Oct 8, 2024Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Jan 19, 2026Updated 3 weeks ago
- 四川大学学位论文LaTeX模版_Powered by pkuthss-1.2beta☆102Nov 13, 2020Updated 5 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆150Sep 30, 2025Updated 4 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆158Nov 15, 2025Updated 3 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Nov 19, 2025Updated 2 months ago
- MSE5540/6640 Materials Informatics course at the University of Utah. Learn how data science tools are revolutionizing materials science!☆218Feb 5, 2026Updated last week
- Generative modeling of molecular dynamics trajectories☆194Nov 23, 2025Updated 2 months ago
- Crystal graph convolutional neural networks for predicting material properties.☆820Sep 6, 2021Updated 4 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆222Feb 6, 2026Updated last week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆297Aug 25, 2025Updated 5 months ago
- Torch-native, batchable, atomistic simulations.☆410Updated this week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆358Aug 14, 2024Updated last year
- Graph deep learning library for materials☆509Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆612Updated this week
- Brain Dynamics Programming in Python☆657Jan 21, 2026Updated 3 weeks ago
- ☆631Dec 14, 2022Updated 3 years ago
- 微信视频号下载工具☆763Dec 18, 2025Updated last month
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆680Jan 7, 2026Updated last month
- PyTorch implementation of CNNs for CIFAR benchmark☆712Feb 20, 2021Updated 4 years ago
- Deprecated inference engine☆1,190Sep 6, 2025Updated 5 months ago