An Extended Periodic Table of Neutral and Charged Atomic Species
☆47Sep 16, 2026Updated last month
Alternatives and similar repositories for AtomDB
Users that are interested in AtomDB are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Introduction to Quantum Mechanics for Chemists☆63Apr 6, 2026Updated 6 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆101Oct 22, 2026Updated last week
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆61Oct 12, 2026Updated 2 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆91Updated this week
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- 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.
- High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.☆20Jan 14, 2026Updated 9 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆35Aug 6, 2026Updated 2 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 4 years ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆42Oct 20, 2026Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆172Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆60Sep 9, 2026Updated last month
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 5 months ago
- ☆12Apr 16, 2018Updated 8 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.
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated last year
- Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.☆11May 22, 2026Updated 5 months ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 7 months ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 4 months ago
- ☆12Nov 30, 2024Updated last year
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- Tools for performing vibrational analysis on molecular systems.☆21Sep 15, 2023Updated 3 years ago
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)☆13May 3, 2024Updated 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.
- Chemical equilibrium for electrolytes system in pure python.☆28Mar 29, 2022Updated 4 years ago
- Quantum Chemistry☆22Feb 19, 2022Updated 4 years ago
- use interpretable machine learning to explain chemical reactions☆13Oct 9, 2021Updated 5 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- molecular point group symmetry lib☆21May 25, 2026Updated 5 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- A Python-based simulator for analyzing the security of quantum communication systems. Currently focuses on the BB84 protocol. Designed fo…☆16Nov 19, 2025Updated 11 months ago
- ☆13Nov 29, 2024Updated last year
- ☆11Oct 16, 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.
- ☆10Jul 11, 2021Updated 5 years ago
- A Java based renderer for algebraic surfaces.☆17Oct 14, 2026Updated 2 weeks ago
- FIRECODE: a computational chemistry workflow driver and modular hub☆23Aug 19, 2026Updated 2 months ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆17Oct 16, 2026Updated last week
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- I can't believe it's NonAbelian!☆33Updated this week
- The next generation of webapp-i18n, starting in April 2015, that uses git-bigfile to avoid storing large resources.☆14Feb 26, 2021Updated 5 years ago