Tutorial on single-point calculations with MLatom@XACS

Single-point calculations can be performed with various models and methods in MLatom including:

• Traditional QM methods
• Hybird QM/ML methods
• Pretrained-ML models and user-defined ML models

For more details on the models in MLatom, please check an overview. Here we will illustrate how to calculate isomerization energy of sugar in ISOL24 with different types of methods in MLatom.

For more details see the dedicated tutorial on single-point calculations and video below.