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
☆128Jun 15, 2026Updated 2 weeks ago
Alternatives and similar repositories for aqme
Users that are interested in aqme are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆55Jun 16, 2026Updated 2 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆169Updated this week
- QM-based enzyme model generation and validation.☆21Jun 5, 2026Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆61Mar 30, 2026Updated 3 months ago
- automated reaction profile generation☆207Mar 10, 2026Updated 3 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 3 weeks ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- 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 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…☆12Jun 4, 2025Updated last year
- Light-weight tight-binding framework☆211Jun 28, 2026Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆116Nov 4, 2025Updated 8 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆127Jan 14, 2026Updated 5 months ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 3 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆332Jun 16, 2026Updated 2 weeks ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python-based library for working with computational chemistry files☆22Oct 29, 2025Updated 8 months ago
- GNN models and Datasets for Halogen BDEs☆14Nov 2, 2023Updated 2 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆94Feb 17, 2026Updated 4 months ago
- A Python package for calculating molecular features☆231May 18, 2026Updated last month
- AI-enhanced computational chemistry☆148Jun 27, 2026Updated last week
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated 5 months ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 3 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- 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.
- Probing the limitations of multimodal language models for chemistry and materials research☆24Feb 1, 2026Updated 5 months ago
- Encoding chemistry to interpret crystallographic data☆28Jun 10, 2026Updated 3 weeks ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- code for ZStruct-2☆16Aug 31, 2024Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆133Jun 22, 2026Updated last week
- Molecular Processing Made Easy.☆539May 20, 2026Updated last month
- ☆24Dec 15, 2025Updated 6 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 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.
- molSimplify code☆224May 27, 2026Updated last month
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 10 months ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Apr 21, 2026Updated 2 months ago
- A lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 8 months ago
- Semiempirical Extended Tight-Binding Program Package☆807May 16, 2026Updated last month
- Repository for the code and documentation of EveRplot☆15May 17, 2026Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago