Generate 3D transition state geometries with GNNs
☆14Oct 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:
- ☆21Jun 21, 2022Updated 3 years ago
- ☆12Aug 15, 2023Updated 2 years ago
- A modular framework for neural networks with Euclidean symmetry☆11Jul 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 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆12Oct 21, 2018Updated 7 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated last year
- 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 last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆139Jan 19, 2026Updated 2 months ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- ARC - Automatic Rate Calculator☆48Updated this week
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 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 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆38Jan 30, 2026Updated last month
- 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 5 months ago
- TiTiler demo APP with Sentinel and Landsat AWS Public Datasets☆14Jan 29, 2024Updated 2 years ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Mar 18, 2026Updated last week
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 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
- Thermal and photochemical reaction path optimization and discovery☆73May 11, 2024Updated last year
- ☆10Feb 12, 2025Updated last year
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆68Nov 7, 2023Updated 2 years ago
- ☆14Sep 19, 2024Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆30Apr 9, 2025Updated 11 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago