AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.
☆12Feb 11, 2020Updated 6 years ago
Alternatives and similar repositories for Automaton
Users that are interested in Automaton 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 Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atoms☆10Oct 26, 2023Updated 3 years ago
- Open Source Exascale Quantum Chemistry Software☆35Updated this week
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 10 months ago
- Code for the paper: "Invertible CNN-Based Super Resolution with Downsampling Awareness" by Andrew Geiss and Joseph C. Hardin, Nov 2020☆12Nov 11, 2020Updated 6 years ago
- Python re-implementation of szabo.f☆10Jul 30, 2015Updated 11 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.
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Machine learning framework for electronic structure prediction of molecules☆19Sep 5, 2017Updated 9 years ago
- aligns arbitrarily ordered isomers☆11Jun 19, 2026Updated 4 months ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 4 years ago
- Monte Carlo Configuration Interaction program☆12Mar 22, 2014Updated 12 years ago
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- kMap.py is a python based program for simulation and data analysis in photoemission tomography.☆24Aug 24, 2026Updated 2 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Generate isosurface from density data☆15Sep 7, 2026Updated 2 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆54Mar 27, 2026Updated 7 months ago
- Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh☆16Jan 20, 2026Updated 9 months ago
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 2020Updated 6 years ago
- Projected Electronic Bands in Quantum Espresso☆18Oct 21, 2025Updated last year
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 4 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 7 years ago
- Atoms and molecules with quantum Monte Carlo.☆11Dec 1, 2022Updated 3 years 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.
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆87May 10, 2026Updated 6 months ago
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 5 years ago
- ☆12Jun 11, 2026Updated 5 months ago
- Scripts to calculate elastic properties from a set of strained structures☆22Jul 3, 2024Updated 2 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Sep 28, 2021Updated 5 years ago
- ☆20Apr 30, 2026Updated 6 months ago
- Linear Scaling Electronic Structure☆13Jan 3, 2017Updated 9 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.
- Modify the keras MNIST examples to use the new Fashion-MNIST dataset from @zalandoresearch☆10Dec 20, 2017Updated 8 years ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 3 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Abinit tutorials based on AbiPy☆18Mar 30, 2022Updated 4 years ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆15Aug 9, 2021Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Oct 23, 2026Updated 2 weeks ago
Are these results useful?