PySCFのチュートリアルです。
☆12Jul 8, 2025Updated 8 months ago
Alternatives and similar repositories for sandbox
Users that are interested in sandbox are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- An intuitive open-source framework specific to radical pair spin dynamics.☆17Mar 6, 2026Updated 3 weeks ago
- V-Mapper -☆10Aug 6, 2023Updated 2 years ago
- A gemm_tutorial☆38May 31, 2025Updated 9 months ago
- Mini apps by Haneru Developers.☆17Updated this week
- 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.
- 『Kaggle ではじめる大規模言語モデル入門 ～自然言語処理〈実践〉プログラミング～』のサポートサイト☆27Mar 3, 2026Updated 3 weeks ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 10 months ago
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆10Sep 10, 2023Updated 2 years ago
- ☆11Jan 28, 2026Updated 2 months ago
- MACE_Osaka24 models☆26Dec 19, 2024Updated last year
- A Git prepare-commit-msg hook for fancy commit message☆12May 14, 2020Updated 5 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆38Jan 30, 2026Updated last month
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 7 months ago
- 『先輩データサイエンティストからの指南書』（技術評論社）のサンプルリポジトリ☆36Aug 14, 2025Updated 7 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- 望月のあのホームページを作ろう☆22Jan 6, 2023Updated 3 years ago
- Alternative backends for constructing MPOs from sums of operators.☆15Mar 9, 2026Updated 2 weeks ago
- Python code for conducting cluster-correlation expansion simulations of spin qubit dynamics.☆20Mar 7, 2024Updated 2 years ago
- Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein☆13Mar 26, 2025Updated last year
- PEP 503 repository index for jax[cuda]☆21Jan 14, 2025Updated last year
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated 8 months ago
- Example for using C++ library, pybind11, mpi4py & MPI☆18Dec 9, 2020Updated 5 years ago
- Organize Scanning Probe Microscopy (SPM, STM, AFM) Images and Spectra.☆17Nov 23, 2025Updated 4 months ago
- Generate MPO automatically based on finite state automata☆21Jul 7, 2021Updated 4 years ago
- 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.
- ☆12Apr 16, 2018Updated 7 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Cross interpolation of high-dimensional arrays in tensor train format☆26Feb 10, 2024Updated 2 years ago
- Colorblind-friendly, perceptually uniform palettes for pymol☆21Jan 25, 2021Updated 5 years ago
- Website documentation for the VeloxChem program.☆17Updated this week
- Includes drivers for Amscope camera and simple UI for time lapse imagery☆17Jun 27, 2022Updated 3 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆18Aug 22, 2025Updated 7 months ago
- Sudo-like powers for Redmine administrators ; you should not be root all the time !☆21Feb 25, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆10Sep 29, 2023Updated 2 years ago
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- Python library for reading common AFM file formats☆13Feb 4, 2026Updated last month
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated last week
- Brilliantly Advanced General Electronic-structure Library☆120Mar 31, 2025Updated 11 months ago
- Convert xlsx/docx/pptx files to PDFs☆20Aug 14, 2025Updated 7 months ago
- ☆41Mar 10, 2026Updated 2 weeks ago