Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
☆101Oct 22, 2026Updated last week
Alternatives and similar repositories for grid
Users that are interested in grid are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An Extended Periodic Table of Neutral and Charged Atomic Species☆47Sep 16, 2026Updated last month
- Introduction to Quantum Mechanics for Chemists☆63Apr 6, 2026Updated 6 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆91Updated this week
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆61Oct 12, 2026Updated 2 weeks ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years 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.
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆35Aug 6, 2026Updated 2 months ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆42Oct 20, 2026Updated last week
- High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.☆20Jan 14, 2026Updated 9 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆172Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆60Sep 9, 2026Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 5 months 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.
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 4 months ago
- Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python☆29Oct 21, 2026Updated last week
- Monte Carlo Configuration Interaction program☆12Mar 22, 2014Updated 12 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 8 months ago
- ☆15Aug 3, 2026Updated 2 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Oct 23, 2026Updated last week
- Generate isosurface from density data☆15Sep 7, 2026Updated last month
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 4 years ago
- Quantum Package : a programming environment for wave function methods☆80Oct 22, 2026Updated last week
- 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.
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- ☆30Nov 5, 2025Updated 11 months ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 7 months ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆31Sep 11, 2026Updated last month
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- ☆12Nov 30, 2024Updated last year
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Oct 12, 2026Updated 2 weeks 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.
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- Open Orbital Optimizer☆38Aug 26, 2026Updated 2 months ago
- Pythonic electronic structure theory.☆23Aug 25, 2026Updated 2 months ago
- I can't believe it's NonAbelian!☆33Updated this week
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago