CKineticsDB

The Chemical Kinetics Database (CKineticsDB) provides simulation data associated with multiscale modeling in heterogeneous catalysis. It provides data at three scales: ab-initio calculations, thermochemistry, and microkinetic models.

CKineticsDB stores the unaltered, curated simulation files from the multiscale modeling workflow at three scales: (1) electronic structure calculations (DFT) input and output; (2) statistical mechanics input and thermochemistry output; and (3) microkinetic modeling (MKM) input data.

Getting Started:

1. Install Docker as per the instructions given on the Docker website.
2. Download and start the Docker-based MongoDB database as per instructions.
3. Download and launch the CKineticsDB desktop application as per the instructions.

CKineticsDB is a part of the Virtual Kinetics Laboratory (VLab) Software Ecosystem developed by Vlachos Group at the University of Delaware as a part of the RAPID Reaction Software Ecosystem. Information on other tools in VLab can be found at the Delaware Energy Institute's RAPID Site

Citing this work

Please use the paper at: https://pubs.acs.org/doi/10.1021/acs.jcim.3c00123

CKineticsDB components for download

A. Data

Download from: https://files.ccei.udel.edu/p/CKineticsDB/data/

The above link contains the following data dumps generated from MongoDB using mongodump

Contents of the ‘latest’ directory:

• ckineticsdb-demo.data.gz: contains one dataset to try CKineticsDB software before downloading the large complete data dump
• ckineticsdb-all.data.gz: contains the entire CKineticsDB datahub data

Old versions of the data dump are also available based on the date they were archived.

B. Software

Latest release (12-15-2023): v1.0.1.

Download from: https://files.ccei.udel.edu/p/CKineticsDB/sw/

Accessing the software components requires user credentials. These can be obtained by reaching out to [email protected] .

The above link contains the following software components:

• Docker container which runs a MongoDB server. It automatically downloads into the container the ckineticsdb-demo.data.gz data dump by default. This can be overridden to download other datasets in the https://files.ccei.udel.edu/p/CKineticsDB/data/ repository or plug in an already downloaded locally available data dump from CKineticsDB.
• Desktop application to be used either as a graphical user interface or a command line interface. The application automatically connects to the MongoDB server in the shared Docker container.
• Necessary files and templates to use CKineticsDB.