Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
☆121Feb 8, 2026Updated 3 weeks ago
Alternatives and similar repositories for aqme
Users that are interested in aqme are comparing it to the libraries listed below
Sorting:
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Dec 12, 2025Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆155Feb 23, 2026Updated last week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- automated reaction profile generation☆198Feb 19, 2026Updated 2 weeks ago
- QM-based enzyme model generation and validation.☆15Feb 11, 2026Updated 3 weeks ago
- Python-based library for working with computational chemistry files☆21Oct 29, 2025Updated 4 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆57Updated this week
- Light-weight tight-binding framework☆189Dec 17, 2025Updated 2 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆295Dec 9, 2025Updated 2 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆118Jan 14, 2026Updated last month
- AI-enhanced computational chemistry☆136Feb 13, 2026Updated 3 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆41Updated this week
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- Probing the limitations of multimodal language models for chemistry and materials research☆23Feb 1, 2026Updated last month
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 3 weeks ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆159Feb 7, 2026Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆120Feb 23, 2026Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆103Nov 4, 2025Updated 4 months ago
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated last month
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆18Aug 22, 2025Updated 6 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- A Python package for calculating molecular features☆218Jan 9, 2026Updated last month
- add-on to plotly which show molecule images on mouseover!☆262Apr 10, 2024Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 5 months ago
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 4 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 9 months ago
- train and use graph-based ML models of potential energy surfaces☆122Feb 20, 2026Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- ☆28Nov 4, 2024Updated last year
- eChem: Jupyter book on theoretical chemistry☆111Feb 24, 2026Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated 2 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆764Jan 30, 2026Updated last month
- Molecular Processing Made Easy.☆529Jun 10, 2024Updated last year
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago