Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argonne Nat Lab
☆11Jun 30, 2025Updated last year
Alternatives and similar repositories for rxn_workshop
Users that are interested in rxn_workshop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- A python package for efficient conformer sampling for transition states☆31Oct 19, 2026Updated 2 weeks ago
- collection of different reaction databases☆12Dec 26, 2025Updated 10 months ago
- Common molecule fragments for visualization in Avogadro☆17Oct 23, 2026Updated last week
- 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.
- ☆16Sep 30, 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
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- ☆19Oct 24, 2018Updated 8 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.☆12Sep 6, 2026Updated last month
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Oct 14, 2026Updated 2 weeks ago
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 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.
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- ☆10Feb 10, 2022Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆30Jan 16, 2024Updated 2 years ago
- fast functionalisation of molecules☆40Nov 8, 2021Updated 4 years ago
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆30Jan 9, 2026Updated 9 months ago
- A Multi-Modal, Multi-Energy MS2 Spectral Library☆14Oct 20, 2026Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- Transferable learning of reaction pathways☆10Sep 9, 2025Updated last year
- 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.
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 7 years ago
- A Fast, Simplified Model for Molecular Generation with Improved Physical Quality☆28Oct 1, 2025Updated last year
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Jul 11, 2020Updated 6 years ago
- A wrapper for Multiwfn (Linux) written in bash.☆11Sep 10, 2019Updated 7 years ago
- ☆12Aug 14, 2025Updated last year
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months 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.
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- ☆12Sep 9, 2020Updated 6 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- Perl tools for automating routine tasks encountered when running quantum chemistry computations.☆10Jan 12, 2021Updated 5 years ago