Dear Colin;
I read your paper in nature concerning the automatic investigation of transition states using quantum chemistry methods and machine learning.
As a result, I would like to test your code, available on Github in my research domain.
This has lead to two questions:
- How are the scripts to be used, given that there is no documentation to go with them?
- Are the scripts limited to the use of Q-Chem, which severely restricts their accessibility to the wider community?
Best wishes,
Ehsan
Dear Colin;
I read your paper in nature concerning the automatic investigation of transition states using quantum chemistry methods and machine learning.
As a result, I would like to test your code, available on Github in my research domain.
This has lead to two questions:
Best wishes,
Ehsan