automated reaction profile generation
☆204Mar 10, 2026Updated 2 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
- A Python package for calculating molecular features☆229May 18, 2026Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆165May 17, 2026Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆316Dec 9, 2025Updated 5 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 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.
- Semiempirical Extended Tight-Binding Program Package☆794May 16, 2026Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆59May 15, 2026Updated 2 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆60Mar 30, 2026Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆125May 19, 2026Updated last week
- Thermal and photochemical reaction path optimization and discovery☆76May 11, 2024Updated 2 years ago
- A simple X11 molecular viewer☆24Mar 22, 2026Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Jun 21, 2022Updated 3 years ago
- Parsers and algorithms for computational chemistry logfiles☆406May 22, 2026Updated last week
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 3 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆155Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆211May 18, 2026Updated last week
- ☆20Dec 15, 2025Updated 5 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- ☆60Oct 9, 2025Updated 7 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.
- A lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 7 months ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated 3 months ago
- ☆53Jul 13, 2022Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆29Aug 18, 2020Updated 5 years ago
- Light-weight tight-binding framework☆203Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆44Apr 27, 2026Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 11 months ago
- Python API for the extended tight binding program package☆126Sep 3, 2024Updated last year
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- Converts an xyz file to an RDKit mol object☆301Jan 22, 2025Updated last year
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 2 months ago