PySCFのチュートリアルです。
☆12Jul 8, 2025Updated last year
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☆14Mar 8, 2024Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago
- V-Mapper -☆10Aug 6, 2023Updated 3 years ago
- An intuitive open-source framework specific to radical pair spin dynamics.☆17Oct 23, 2026Updated last week
- ☆12Oct 15, 2026Updated 2 weeks ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Mini apps by Haneru Developers.☆17Updated this week
- An Open Source Toolbox for Open and Closed System Quantum Dynamics Simulations Using Tree Tensor Networks☆12Aug 14, 2026Updated 2 months ago
- ☆11Oct 22, 2026Updated last week
- ☆21Apr 15, 2026Updated 6 months ago
- Implementation for Packora: Systematic Design for Generative Molecular Crystal Structure Prediction☆13Sep 11, 2026Updated last month
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- A Git prepare-commit-msg hook for fancy commit message☆12May 14, 2020Updated 6 years ago
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆12Sep 10, 2023Updated 3 years ago
- Brilliantly Advanced General Electronic-structure Library☆124Mar 31, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆23Oct 9, 2025Updated last year
- 望月のあのホームページを作ろう☆22Jan 6, 2023Updated 3 years ago
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 2 weeks ago
- MACE_Osaka24 models☆30Apr 15, 2026Updated 6 months ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆37Updated this week
- Python implementation of the Gaussian peak detection described in Segré et al. Nature Methods (2008).☆10Jun 28, 2013Updated 13 years ago
- Python code for conducting cluster-correlation expansion simulations of spin qubit dynamics.☆21Mar 7, 2024Updated 2 years ago
- PEP 503 repository index for jax[cuda]☆21Jan 14, 2025Updated last year
- Example for using C++ library, pybind11, mpi4py & MPI☆18Dec 9, 2020Updated 5 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.
- Alternative backends for constructing MPOs from sums of operators.☆19Jul 19, 2026Updated 3 months ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years 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☆39Aug 14, 2025Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized d…☆24Oct 8, 2026Updated 3 weeks ago
- Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein☆14Updated this week
- JSME Molecule Editor ipywidget for jupyter notebook☆13Jul 5, 2025Updated last year
- ☆12Aug 18, 2026Updated 2 months ago
- ☆12Nov 30, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Cross interpolation of high-dimensional arrays in tensor train format☆27Feb 10, 2024Updated 2 years ago
- Organize Scanning Probe Microscopy (SPM, STM, AFM) Images and Spectra.☆18Nov 23, 2025Updated 11 months ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆115Feb 13, 2024Updated 2 years ago
- Structure Generator based on R-Group (SGRG)☆11Sep 28, 2019Updated 7 years ago
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated 3 weeks ago
- Ensure separation of concerns via directory structure☆36Jul 15, 2025Updated last year