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 9 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆99Updated 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
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆91Jun 25, 2026Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆32Jun 27, 2026Updated last month
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆41Jun 29, 2026Updated 3 weeks ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Jul 20, 2026Updated last week
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated 11 months ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 4 years ago
- Quantum Chemistry☆22Feb 19, 2022Updated 4 years 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 last year
- 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.
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆60Jul 5, 2026Updated 3 weeks ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 18, 2026Updated last week
- Website documentation for the VeloxChem program.☆17Jul 9, 2026Updated 2 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 3 years ago
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 2 months ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated last month
- IQmol version 3☆38Jul 1, 2026Updated 3 weeks ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 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.
- High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.☆19Jan 14, 2026Updated 6 months ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last month
- Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.☆136May 5, 2026Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- ⚛️ A module for solving and visualizing the Schrödinger equation.☆25Jul 27, 2021Updated 5 years ago
- ☆31Apr 16, 2018Updated 8 years ago
- Trying to give Julia pytest-like testing abilities☆11Feb 27, 2018Updated 8 years ago
- ☆50Updated this week
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- eChem: Jupyter book on theoretical chemistry☆114Jun 22, 2026Updated last month
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 5 years ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 4 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- A Nextflow pipeline that creates reliable, structure-informed MSAs of thousands of protein sequences which can supplement structural info…☆11Jul 14, 2026Updated 2 weeks ago