Predict calculations times
Estimate the wall time for your calculation specific to your cluster architecture, level of theory, and size of system using known algorithm scaling times and machine learning.
Build molecules
Comprehensive molecular editor with support to export to all common data files.
Search the docs📈
Find docs for all of your quantum chemistry needs all in one place, along with curated articles from experts
Power user friendly
Includes a CLI, support for community plugins, and easy script running to automate all of your tasks.
Exhaustive file conversion
Easily convert between common file formats in computational chemistry like .xyz, .cif, and .mol
Easy to learn, easy to teach
Comprehensive tutorials for Comp-Chem Buddy itself and common quantum chemistry tools like Q-chem and Orca
Latest Posts
Bootstrap 5.2.0 beta
by Mark Otto
It’s the biggest release since v5 itself—Bootstrap v5.2.0-beta1 is here!