Graphics Processing Units Molecular Dynamics
☆13Oct 25, 2026Updated 2 weeks ago
Alternatives and similar repositories for GPUMD
Users that are interested in GPUMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorials for DeepModeling projects.☆18Mar 11, 2026Updated 8 months ago
- 2nd generation of the Deep Potential GENerator☆42Updated this week
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated 2 years ago
- A python interface of NEP☆71Oct 27, 2025Updated last year
- A Tool for Drawing Complex Planar Molecular Systems of Arbitrary Composition and Placement☆10Jul 2, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆63Updated this week
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- ☆33Nov 10, 2023Updated 3 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆14Sep 18, 2024Updated 2 years ago
- ☆12Sep 26, 2025Updated last year
- ☆16Nov 29, 2023Updated 2 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆122Apr 28, 2025Updated last year
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆16Dec 18, 2025Updated 10 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆125Oct 12, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- MCP tools to connect LLMs and ABACUS jobs☆29Apr 7, 2026Updated 7 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆85Updated this week
- ☆16Sep 30, 2024Updated 2 years ago
- DeePMD-kit plugin for various graph neural network models☆57Updated this week
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- ☆22Updated this week
- ☆11Apr 27, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆10Nov 3, 2026Updated last week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- DEPRECATED. Please refer to https://github.com/CaymanUnterborn/ExoPlex for the updated project. A self-consistent mineral physics solver…☆17Jul 6, 2023Updated 3 years ago
- A web-based tool for visualization☆10Dec 8, 2022Updated 3 years ago
- HumanClaw——人类版OpenClaw项目!☆11Mar 9, 2026Updated 8 months ago
- BigSMILES☆11Jun 16, 2024Updated 2 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆37Nov 10, 2024Updated 2 years ago
- ☆14Mar 27, 2026Updated 7 months ago
- ☆11Nov 10, 2020Updated 6 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.
- ☆11Jan 31, 2025Updated last year
- VSCODE extension for language support of LAMMPS scripts☆58Nov 1, 2026Updated last week
- Node Equivariant Message Passing Neural Network☆12Nov 4, 2026Updated last week
- Chemprop benchmarking scripts and data for v2☆11Aug 25, 2026Updated 2 months ago
- 北京大学物理化学实验报告写作的参考模板。☆11Jan 10, 2021Updated 5 years ago
- A collection of workflows that are built with DFlow.☆11May 13, 2024Updated 2 years ago
- ☆58May 21, 2020Updated 6 years ago
Are these results useful?