Python library for reading, writing, and converting computational chemistry file formats and generating input files.
☆170Feb 7, 2026Updated 6 months ago
Alternatives and similar repositories for iodata
Users that are interested in iodata 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.☆59Jul 5, 2026Updated last month
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆99Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆91Jun 25, 2026Updated last month
- Introduction to Quantum Mechanics for Chemists☆62Apr 6, 2026Updated 4 months ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆41Jun 29, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Aug 3, 2026Updated last week
- Parsers and algorithms for computational chemistry logfiles☆421Updated this week
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆60Apr 27, 2026Updated 3 months ago
- Quantum Chemistry Web Platform☆75Jul 25, 2026Updated 2 weeks ago
- An Extended Periodic Table of Neutral and Charged Atomic Species☆47Oct 16, 2025Updated 9 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆197Aug 3, 2026Updated last week
- Combining Psi4 and Numpy for education and development.☆397Jan 8, 2024Updated 2 years 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.
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated last month
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 11 months ago
- A minimalistic atomic Density Functional Theory (DFT) code☆149Apr 15, 2026Updated 3 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆172Jul 9, 2026Updated last month
- A Schema for Quantum Chemistry☆106Jul 30, 2026Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆33Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 5 years ago
- general GTO integrals for quantum chemistry☆249Jun 21, 2026Updated last month
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,207Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 5 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆206Jul 28, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆275Updated this week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years 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.
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Many-body dispersion library☆65Aug 2, 2026Updated last week
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆37Apr 15, 2026Updated 3 months ago
- Geometry optimization code that includes the TRIC coordinate system☆224Jul 19, 2026Updated 3 weeks ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Jun 26, 2026Updated last month
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆218Jul 25, 2026Updated 2 weeks ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 4 months ago