A library to interface molecules and machine learning.
☆62Jul 31, 2019Updated 6 years ago
Alternatives and similar repositories for molml
Users that are interested in molml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Open source graphical interface to various DFT/Quantum chemistry codes☆19Dec 8, 2022Updated 3 years ago
- QML: Quantum Machine Learning☆209Dec 8, 2024Updated last year
- Computational Chemistry Input Generator☆50Feb 12, 2026Updated 3 months 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.
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Jan 15, 2017Updated 9 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 3 months ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆101Jul 24, 2021Updated 4 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 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.
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 9 months ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- psi4+RDKit☆107May 13, 2025Updated last year
- Analysis of quantum chemical interactions in molecules and solids.☆118Apr 19, 2026Updated last month
- Code repo for optimizing distributions of molecules.☆130Apr 9, 2019Updated 7 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated last year
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated 10 months 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.
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆285Jan 4, 2026Updated 4 months ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆18Jun 23, 2015Updated 10 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆102Aug 8, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- automated reaction profile generation☆203Mar 10, 2026Updated 2 months ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21May 7, 2026Updated 2 weeks ago
- Deep Tensor Neural Network☆78Jul 11, 2017Updated 8 years ago