Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
☆99Jun 25, 2026Updated this 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:
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆54May 30, 2026Updated 3 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆85Jun 22, 2026Updated last week
- Introduction to Quantum Mechanics for Chemists☆62Apr 6, 2026Updated 2 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 4 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Jun 22, 2026Updated last week
- 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.
- An Extended Periodic Table of Neutral and Charged Atomic Species☆43Oct 16, 2025Updated 8 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆37Apr 14, 2026Updated 2 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆32Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆104Feb 11, 2025Updated last year
- Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.☆135May 5, 2026Updated last month
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆60Apr 27, 2026Updated 2 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 3 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 4 months ago
- ☆25Nov 5, 2025Updated 7 months ago
- ☆15Jun 1, 2026Updated 3 weeks ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python☆28May 8, 2026Updated last month
- Donostia Natural Orbital Functional Software☆26May 18, 2026Updated last month
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- 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.
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆23Sep 24, 2025Updated 9 months ago
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- Quantum Package : a programming environment for wave function methods☆79Jun 5, 2026Updated 3 weeks ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 5 months ago
- Generate isosurface from density data☆14May 21, 2026Updated last month
- QuAcK: a software for emerging quantum electronic structure methods☆34Jun 10, 2026Updated 2 weeks ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 2 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated 2 months ago
- I can't believe it's NonAbelian!☆33Jun 19, 2026Updated last week
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆26Oct 4, 2024Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆31May 20, 2026Updated last month
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆50Updated this week
- Quantum Chemistry☆22Feb 19, 2022Updated 4 years ago