CatFlow

Part of Analyzer is published here and Tasker is to be open.

Machine learning aided catalysis reaction free energy calculation and post-analysis workflow, thus, analyzer for catalysis.

As is known to all, cat is fluid and thus cat flows. 🐱

Former Miko-Analyzer

Installation

To install, clone the repository:

git clone https://github.com/cloudac7/catflow.git

and then install with pip:

cd catflow
pip install .

Acknowledgement

This project is inspired by and built upon the following projects: - ai2-kit: A toolkit featured artificial intelligence × ab initio for computational chemistry research. - DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models. - ASE: Atomic Simulation Environment. - DPDispatcher: Generate and submit HPC jobs. - Metadynminer: Reading, analysis and visualization of metadynamics HILLS files produced by Plumed. As well as its Python implementation Metadynminer.py. - stringmethod: Python implementation of the string method to compute the minimum energy path.

Usage

Please refer to Usage.