Introduction to Quantum Mechanics for Chemists
☆62Apr 6, 2026Updated 3 months ago
Alternatives and similar repositories for IntroQM
Users that are interested in IntroQM 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☆47Oct 16, 2025Updated 8 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆99Jun 25, 2026Updated last week
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆40Jun 29, 2026Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆90Jun 25, 2026Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆32Jun 27, 2026Updated last week
- 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.
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆60Apr 27, 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 29, 2026Updated last week
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 4 years ago
- Website documentation for the VeloxChem program.☆17Jun 22, 2026Updated 2 weeks ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆16Jul 18, 2025Updated 11 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆60May 30, 2026Updated last month
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Apr 21, 2026Updated 2 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 years ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last month
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated last month
- ⚛️ A module for solving and visualizing the Schrödinger equation.☆25Jul 27, 2021Updated 4 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Trying to give Julia pytest-like testing abilities☆11Feb 27, 2018Updated 8 years ago
- ☆50Updated this week
- eChem: Jupyter book on theoretical chemistry☆114Jun 22, 2026Updated 2 weeks ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 5 years ago
- ☆13Aug 16, 2024Updated last year
- An exploration in the visualization of hydrogenic orbitals☆18Jan 17, 2023Updated 3 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆108Feb 11, 2025Updated last year
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆81Sep 10, 2025Updated 9 months ago
- A sparse polynomial optimization tool based on the moment-SOS hierarchy.☆66Jun 23, 2026Updated last week
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Tutorials about computational chemistry☆13Sep 22, 2024Updated last year
- Differentiable Pairing using Alignment-based Language Models☆27Jan 5, 2024Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 2 weeks ago
- Principal Interacting Orbital☆17Jul 19, 2022Updated 3 years ago