[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"project-1678":3},{"id":4,"name":5,"fullName":6,"owner":7,"repo":5,"description":8,"homepage":9,"htmlUrl":10,"language":11,"languages":10,"totalLinesOfCode":10,"stars":12,"forks":13,"watchers":14,"openIssues":15,"contributorsCount":16,"subscribersCount":16,"size":16,"stars1d":17,"stars7d":18,"stars30d":19,"stars90d":16,"forks30d":16,"starsTrendScore":13,"compositeScore":20,"rankGlobal":10,"rankLanguage":10,"license":21,"archived":22,"fork":22,"defaultBranch":23,"hasWiki":24,"hasPages":24,"topics":25,"createdAt":10,"pushedAt":10,"updatedAt":26,"readmeContent":27,"aiSummary":28,"trendingCount":16,"starSnapshotCount":16,"syncStatus":29,"lastSyncTime":30,"discoverSource":31},1678,"kUPS","cusp-ai-oss\u002FkUPS","cusp-ai-oss","A high-performance toolkit for atomistic simulations in JAX.","https:\u002F\u002Fcusp-ai-oss.github.io\u002FkUPS\u002F",null,"Python",206,12,1,14,0,4,7,22,57.04,"Apache License 2.0",false,"main",true,[],"2026-06-12 04:00:10","\u003Cdiv align=\"center\">\n\n\u003Cimg src=\"docs\u002Fmedia\u002Flogo\u002Flogo-readme.svg\" alt=\"kUPS\" width=\"240\">\n\u003Cbr>\n\u003Cimg src=\"docs\u002Fmedia\u002Fvideo\u002Fboltzmann_k_cell.gif\" width=\"300\" alt=\"kUPS demo\">\n\n\n**A toolkit for building high-performance molecular simulations on JAX**\n\n*k*UPS provides composable, differentiable primitives — samplers, potentials, and propagators — with hardware acceleration on CPU, GPU, and TPU.\n\n[Documentation](https:\u002F\u002Fcusp-ai-oss.github.io\u002FkUPS\u002F) | [Quick Start](#quick-start) | [Features](#features) | [Examples](examples\u002F)\n\n[![License](https:\u002F\u002Fimg.shields.io\u002Fbadge\u002FLicense-Apache%202.0-blue.svg)](https:\u002F\u002Fopensource.org\u002Flicenses\u002FApache-2.0)\n[![Python](https:\u002F\u002Fimg.shields.io\u002Fbadge\u002FPython-3.12+-blue.svg)](https:\u002F\u002Fwww.python.org\u002Fdownloads\u002F)\n[![JAX](https:\u002F\u002Fimg.shields.io\u002Fbadge\u002FJAX-powered-orange.svg)](https:\u002F\u002Fgithub.com\u002Fgoogle\u002Fjax)\n\n\n\u003C\u002Fdiv>\n\n---\n\n## Installation\n\n\u003Ctable>\n\u003Ctr>\n\u003Ctd>\u003Cb>Standard Installation\u003C\u002Fb>\u003C\u002Ftd>\n\u003Ctd>\n\n```bash\npip install kups\n```\n\n\u003C\u002Ftd>\n\u003C\u002Ftr>\n\u003Ctr>\n\u003Ctd>\u003Cb>GPU Support\u003C\u002Fb>\u003C\u002Ftd>\n\u003Ctd>\n\n```bash\npip install kups[cuda]\n```\n\n\u003C\u002Ftd>\n\u003C\u002Ftr>\n\u003Ctr>\n\u003Ctd>\u003Cb>Development\u003C\u002Fb>\u003C\u002Ftd>\n\u003Ctd>\n\n```bash\ngit clone https:\u002F\u002Fgithub.com\u002Fcusp-ai-oss\u002Fkups.git\ncd kups\nuv sync\n```\n\n\u003C\u002Ftd>\n\u003C\u002Ftr>\n\u003C\u002Ftable>\n\n## Quick Start\n\n> [!TIP]\n> The repository includes example applications built with *k*UPS in the `examples\u002F` directory.\n\n\u003Cdetails>\n\u003Csummary>\u003Cb>Monte Carlo Simulation (GCMC)\u003C\u002Fb>\u003C\u002Fsummary>\n\n```bash\ncd examples\nkups_mcmc_rigid mcmc_rigid.yaml\n```\n\n\u003C\u002Fdetails>\n\n\u003Cdetails>\n\u003Csummary>\u003Cb>Molecular Dynamics (Lennard-Jones)\u003C\u002Fb>\u003C\u002Fsummary>\n\n```bash\ncd examples\nkups_md_lj md_lj_argon_nvt.yaml\n```\n\n\u003C\u002Fdetails>\n\n## Features\n\n\u003Ctable>\n\u003Ctr>\n\u003Ctd width=\"50%\">\n\n**Simulation Methods**\n- **Monte Carlo** — NVT and GCMC ensembles with translation, rotation, reinsertion, and exchange moves\n- **Molecular Dynamics** — NVE, NVT, NPT ensembles\n- **Geometry Optimization** — FIRE and L-BFGS relaxation\n\n\u003C\u002Ftd>\n\u003Ctd width=\"50%\">\n\n**Force Fields & Potentials**\n- **Lennard-Jones** potential\n- **Coulomb** interactions (Ewald summation)\n- **Harmonic** bonds and angles\n- **Morse** potential\n- **MACE** and **UMA** ML force fields\n\n\u003C\u002Ftd>\n\u003C\u002Ftr>\n\u003Ctr>\n\u003Ctd width=\"50%\">\n\n**Core Capabilities**\n- **Composable** — shared propagator interface; methods and potentials snap together freely\n- **Batched** — run thousands of independent simulations as vectorized computations\n\n\u003C\u002Ftd>\n\u003Ctd width=\"50%\">\n\n**Performance & Integration**\n- **GPU-native** — JIT-compiled on CPU, GPU, and TPU with no code changes\n- **Differentiable** — full automatic differentiation via JAX\n- **PyTorch interop** — bring PyTorch models into JAX via [Tojax](https:\u002F\u002Fgithub.com\u002Fcusp-ai-oss\u002Ftojax)\n\n\u003C\u002Ftd>\n\u003C\u002Ftr>\n\u003C\u002Ftable>\n\n## Documentation\n\nFull documentation is available at **[cusp-ai-oss.github.io\u002FkUPS](https:\u002F\u002Fcusp-ai-oss.github.io\u002FkUPS\u002F)**.\n\n### Building docs locally\n\nTo build the docs locally run `.\u002Fdocs\u002Fscripts\u002Fbuild.sh`, which executes and renders all documentation notebooks and generates API pages in markdown.\n\n```bash\n.\u002Fdocs\u002Fscripts\u002Fbuild.sh           # build into site\u002F\n.\u002Fdocs\u002Fscripts\u002Fbuild.sh --serve   # serve with live updates on http:\u002F\u002F127.0.0.1:8000\n```\n\n---\n\n## Citation\n\nIf you use *k*UPS in your research, please cite:\n\n```bibtex\n@software{kups2026,\n  author = {Gao, Nicholas\n    and K{\\\"o}hler, Jonas\n    and Hanke, Felix\n    and Ramanan, Anita\n    and Moubarak, Elias\n    and Morrow, Joe\n    and de Haan, Pim\n    and Openshaw, Hannah\n    and Welling, Max\n    and CuspAI Team},\n  title = {kUPS - a universal particle simulation toolkit},\n  year = {2026},\n  url = {https:\u002F\u002Fgithub.com\u002Fcusp-ai-oss\u002Fkups}\n}\n```\n\n---\n\n## License\n\nApache License 2.0 — see [LICENSE](LICENSE).\n","kUPS 是一个基于 JAX 的高性能原子模拟工具包。它提供了可组合、可微分的基本组件，如采样器、势能和传播器，并支持在 CPU、GPU 和 TPU 上进行硬件加速。项目核心功能包括蒙特卡洛模拟、分子动力学以及几何优化方法，同时支持多种力场与势能模型。kUPS 适合用于需要高效执行大量独立模拟任务的场景，特别是在材料科学、化学及生物物理学研究领域中对复杂系统进行建模和分析时。",2,"2026-06-11 02:45:23","CREATED_QUERY"]