Automated reaction discovery and dataset generation with the growing string method
☆23Feb 6, 2020Updated 6 years ago
Alternatives and similar repositories for ard_gsm
Users that are interested in ard_gsm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Aug 15, 2023Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argon…☆11Jun 30, 2025Updated last year
- 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.
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 6 years ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 4 months ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆63Oct 22, 2026Updated last week
- Scalable 2D GNN framework for molecular property prediction☆13Feb 4, 2026Updated 8 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.
- Light-weight tight-binding framework☆226Oct 27, 2026Updated last week
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 8 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) ba…☆12Oct 9, 2024Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago
- Input geometries and scripts for the paper Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Po…☆12May 2, 2026Updated 6 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆26Updated this week
- ☆15Jun 8, 2022Updated 4 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- 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 suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 8 months ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 11 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- ☆12Sep 9, 2020Updated 6 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 5 years ago
- MACE-OFF23 models☆81Jan 29, 2025Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆187Sep 2, 2026Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆361Jun 16, 2026Updated 4 months ago
- An object-aware diffusion model for generating chemical reactions☆147May 29, 2024Updated 2 years ago
- MLP training for molecular systems☆62Updated this week
- Search/browse interface and APIs for the Open Reaction Database☆23Oct 6, 2026Updated 3 weeks ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- ☆20Jun 21, 2022Updated 4 years ago