Automated Transition States Builder
☆11Jun 1, 2023Updated 3 years ago
Alternatives and similar repositories for Mason
Users that are interested in Mason are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Perl tools for automating routine tasks encountered when running quantum chemistry computations.☆10Jan 12, 2021Updated 5 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- A multi-scale computational suite for macroscopic thermodynamic phase modeling and extraction evaluation☆11May 21, 2026Updated 5 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 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.
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- ☆13Oct 21, 2018Updated 8 years ago
- automated reaction profile generation☆216Mar 10, 2026Updated 7 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 8 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 6 years ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 3 months ago
- ☆12Aug 15, 2023Updated 3 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆18Nov 6, 2025Updated 11 months ago
- AI Agents on 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.
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated 2 years ago
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆14Nov 15, 2022Updated 3 years ago
- The pDynamo molecular modeling and simulation program☆50Nov 24, 2025Updated 11 months ago
- Python 3 implementation of decision trees using the ID3 and C4.5 algorithms. ID3 uses Information Gain as the splitting criteria and C4.5…☆11Feb 17, 2025Updated last year
- ☆19Apr 30, 2021Updated 5 years ago
- Repository for the tmQMg-L dataset files.☆21Feb 25, 2026Updated 8 months ago
- A flexible (Python-based) quantum program compiler☆17Updated this week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆24Oct 23, 2026Updated last week
- UDP file transfer providing reliability, flow control and congestion control☆10Dec 4, 2018Updated 7 years 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.
- The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOST…☆27Updated this week
- ☆12Sep 9, 2020Updated 6 years ago
- Common molecule fragments for visualization in Avogadro☆17Oct 23, 2026Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Oct 22, 2026Updated last week
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 6 months ago
- ☆12Mar 2, 2022Updated 4 years ago
- ☆14Sep 4, 2021Updated 5 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆15Jun 16, 2021Updated 5 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.
- ☆15Jun 8, 2022Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 7 months ago
- A practical GUI for quantum-chemical computations (from .CIF file to ESP, NCI, and QTAIM plots in a few clicks).☆24Oct 20, 2026Updated last week
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 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
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago