Introduction to Quantum Mechanics for Chemists
☆61Apr 6, 2026Updated last month
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☆42Oct 16, 2025Updated 6 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆91Updated this week
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆37Apr 14, 2026Updated 3 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆83Mar 16, 2026Updated last month
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆26Jan 5, 2026Updated 4 months 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.
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆57Apr 27, 2026Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆162Feb 7, 2026Updated 2 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Apr 27, 2026Updated last week
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated 8 months ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 3 years ago
- Website documentation for the VeloxChem program.☆17Apr 27, 2026Updated last week
- 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☆17Jul 18, 2025Updated 9 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆54May 23, 2024Updated last year
- 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.
- Donostia Natural Orbital Functional Software☆24Apr 13, 2026Updated 3 weeks ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆14Apr 21, 2026Updated 2 weeks ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Main repository for the CP-PAW code☆12Apr 29, 2026Updated last week
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.☆129Feb 16, 2026Updated 2 months ago
- ⚛️ A module for solving and visualizing the Schrödinger equation.☆26Jul 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
- 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.
- ☆49Apr 29, 2026Updated last week
- 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 Computational Chemistry DataBase☆44Jun 28, 2021Updated 4 years ago
- ☆13Aug 16, 2024Updated last year
- An exploration in the visualization of hydrogenic orbitals☆17Jan 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☆11Jul 26, 2021Updated 4 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆76Sep 10, 2025Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A sparse polynomial optimization tool based on the moment-SOS hierarchy.☆65Apr 17, 2026Updated 2 weeks ago
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- A Jupyter book intended as an introduction to linear algebra with Jupyter notebooks.☆81Mar 10, 2023Updated 3 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
- Differentiable Pairing using Alignment-based Language Models