automated reaction profile generation
☆209Mar 10, 2026Updated 4 months ago
Alternatives and similar repositories for autodE
Users that are interested in autodE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆171Jul 9, 2026Updated 2 weeks ago
- A Python package for calculating molecular features☆234Jul 3, 2026Updated 3 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆338Jun 16, 2026Updated last month
- Semiempirical Extended Tight-Binding Program Package☆821Jul 13, 2026Updated 2 weeks 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.
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Jun 10, 2026Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆62Mar 30, 2026Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆131Jul 7, 2026Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆80Jul 15, 2026Updated last week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Jun 21, 2022Updated 4 years ago
- A simple X11 molecular viewer☆25Mar 22, 2026Updated 4 months ago
- A lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 9 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Parsers and algorithms for computational chemistry logfiles☆418Updated this week
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 4 months ago
- Geometry optimization code that includes the TRIC coordinate system☆224Jul 19, 2026Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 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.
- ☆63Oct 9, 2025Updated 9 months ago
- ☆55Jul 13, 2022Updated 4 years ago
- ☆25Dec 15, 2025Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆29Aug 18, 2020Updated 5 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year
- Light-weight tight-binding framework☆214Updated this week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆19Jul 19, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python API for the extended tight binding program package☆129Sep 3, 2024Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆48Jul 14, 2026Updated 2 weeks ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- Converts an xyz file to an RDKit mol object☆301Jan 22, 2025Updated last year