Computational tools for simulation of high-entropy alloy surfaces
☆19Jun 17, 2025Updated last year
Alternatives and similar repositories for cheat
Users that are interested in cheat are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DFT dataset and machine learning models for high entropy alloys☆31Apr 19, 2024Updated 2 years ago
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 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.☆40May 15, 2026Updated 3 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆58Jul 11, 2026Updated last month
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Oct 10, 2025Updated 10 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆15Nov 15, 2023Updated 2 years ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆28Nov 21, 2022Updated 3 years ago
- generative neural network trained with physics knowledge☆14Mar 8, 2021Updated 5 years ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆14Apr 2, 2026Updated 4 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆101Jan 5, 2026Updated 7 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- Transformer in Chemical Language Model sometimes misunderstands chirality☆13Apr 19, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Collection of some analytical bond order potentials ( listed in the LAMMPS format) from literature☆19Dec 12, 2022Updated 3 years ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- Generate random alloys and compute various properties☆72May 26, 2026Updated 2 months ago
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆13Jul 3, 2023Updated 3 years ago
- API for webbook.nist.gov☆14Aug 24, 2025Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 2020Updated 5 years ago
- Tutorials for DeepModeling projects.☆17Mar 11, 2026Updated 5 months ago
- ☆14May 28, 2021Updated 5 years ago
- More efficient and faster version of pyscal☆31May 1, 2026Updated 3 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Official code repository of paper Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency.☆20Jan 18, 2025Updated last year
- ☆28Aug 2, 2026Updated last week
- Machine Learning for Catalysis☆20May 25, 2023Updated 3 years ago
- ☆18Aug 17, 2024Updated last year
- Neural-Network Quantum States for Quantum Chemistry☆19Jun 11, 2026Updated 2 months ago
- Python Scripts for the book: Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP…☆15Jul 31, 2025Updated last year
- ☆34Dec 4, 2022Updated 3 years ago
- A boundary detection algorithm in microscopic images considering 3D information.☆12Sep 19, 2018Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Files for external HyperSpy tutorial sessions hosted by NIST☆15Jul 29, 2022Updated 4 years ago
- Clash文献出版社直接代理规则☆17May 5, 2025Updated last year
- ☆12Mar 31, 2023Updated 3 years ago
- A python toolkit for deep learning in trajectory data mining☆13Dec 18, 2025Updated 7 months ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- Repository for #30DayMapChallenge - 2021☆12Mar 14, 2022Updated 4 years ago
- Papers about developing DL methods on disassortative graphs☆48Jul 1, 2022Updated 4 years ago