Generate 3D transition state geometries with GNNs
☆13Oct 13, 2020Updated 5 years ago
Alternatives and similar repositories for ts_gen
Users that are interested in ts_gen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆20Jun 21, 2022Updated 3 years ago
- ☆12Aug 15, 2023Updated 2 years ago
- A modular framework for neural networks with Euclidean symmetry☆10Jul 1, 2024Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 8 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆12Oct 21, 2018Updated 7 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated 2 years ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆33Jul 11, 2023Updated 2 years ago
- The Biomolecular Design Database Project is a web application that allows users to share, search and use nucleic acid nanotechnology desi…☆18May 12, 2019Updated 6 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆150Mar 28, 2026Updated last month
- A Super Monkey Ball level converter☆14Jun 28, 2020Updated 5 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- ARC - Automatic Rate Calculator☆48Updated this week
- 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.
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 5 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆38Apr 12, 2026Updated 3 weeks ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- ☆24Oct 9, 2025Updated 7 months ago
- TiTiler demo APP with Sentinel and Landsat AWS Public Datasets☆15Jan 29, 2024Updated 2 years ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Apr 16, 2026Updated 3 weeks ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Collection of National Science Foundation (NSF) proposal templates: pitches, general applications, etc.☆16Nov 17, 2023Updated 2 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- For MHC-I protein-peptide binding predictions: Deep Learning model with CNN and Snakemake workflow☆13Oct 22, 2018Updated 7 years ago
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- ☆10Feb 12, 2025Updated last year
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆75May 11, 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.
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- code for ZStruct-2☆15Aug 31, 2024Updated last year
- ☆69Nov 7, 2023Updated 2 years ago
- ☆14Sep 19, 2024Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆31Apr 9, 2025Updated last year
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 6 years ago