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dralgroup / mlatom

AI-enhanced computational chemistry
http://mlatom.com
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missing input files for KREG example #25

Closed ilcpm closed 1 month ago

ilcpm commented 1 month ago

i am just learning mlatom, and i found that the input files are missing for the example of KREG at http://mlatom.com/kreg/

the tutorial says to go to XACS to use the example, but in XACS, the folder /home/mlatom/tutorial is also missing image

image

so, where can i get the input files for GREG example? thanks.

by the way, this example looks like being written in "command line" type, can this be written in python type?

dralgroup commented 1 month ago

thank you for reporting, we will fix the tutorial ASAP. Python API is provided for some basic KREG functionalities too (except for pKREG): https://xacs.xmu.edu.cn/docs/mlatom/tutorial_mlp.html

Yi-Fan-Hou commented 1 month ago

Hi, we have fixed it. Now all the data files are uploaded on the tutorial website. You can download them and use them to train the models.