Question) How can I preprocess original MP_traj.json file to your framework?

[jaewanlee93]

First of all, thank you for sharing the excellent paper and code.

However, I wanted to ask for some clarification because it's not clear where I can find information on how the .json file from the link you provided (https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) was converted into an LMDB format.
When I checked with mptraj_preprocessing.py , It seems I need .extxyz file to proceed further.

I would really appreciate your kind response.

[ishanthewizard]

Hey! If you're having trouble preprocessing, you can download the lmdb files directly at https://zenodo.org/records/14759305 . I actually originally downloaded the data from the MACE-MP repo: https://github.com/ACEsuit/mace-mp

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On Wed, Feb 12, 2025 at 4:23 AM jaewanlee93 ***@***.***> wrote: First of all, thank you for sharing the excellent paper and code. However, I wanted to ask for some clarification because it's not clear where I can find information on how the .json file from the link you provided ( https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) was converted into an LMDB format. When I checked with mptraj_preprocessing.py , It seems I need .extxyz file to proceed further. I would really appreciate your kind response. — Reply to this email directly, view it on GitHub <#2>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ASQ25VEUKMBBYULGGQ5EHJL2PM4NNAVCNFSM6AAAAABW7PI7OGVHI2DSMVQWIX3LMV43ASLTON2WKOZSHA2DQMBYGI2DCNY> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>