Data set process

Question

Data set process

zjuKeLiu opened this issue 4 years ago · 5 comments

Dear Megnet developers:
I want to redo your work of training the network. So, may I have the codes of processing the dataset, "mp.2018.6.1.json" and " QM9" you provide in the paper.
Thanks.

Answer 1 · 2021-03-24T16:02:10.000Z

MP data are just processed using CrystalGraph(cutoff=4.0) and calling the convert method of it on pymatgen Structure.

QM9 data are from a previous work by Faber et al. You can download their data at 10.1021/acs.jctc.7b00577

Answer 2 · 2021-04-02T15:57:29.000Z

Thanks a lot for your answer. And I have another question: how can we get the Bulk Modulus, Shear Modulus, and Metal/Nonmetal Classification which are also used in your paper? We can not find them in "mp.2018.6.1.json" provided by you.
Thanks

Answer 3 · 2021-04-02T16:12:56.000Z

@zjuKeLiu The data are in the file. Only a subset of structures have those info

Answer 4 · 2021-04-03T04:32:50.000Z

Thanks again. And finally, could you please share the dataset "MP-2019.4.1" reported in this repo with us? We will cite your paper in ours.
Thanks

Answer 5 · 2021-04-03T18:48:23.000Z

@zjuKeLiu https://github.com/materialsvirtuallab/megnet/tree/master/mvl_models/mp-2019.4.1 Check the readme.