AIRS

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Hi, SyMat is really an amazing work. I wonder how to get the score_norm.txt file for a new dataset that I want to train the SyMat on.

PAIplus

[Here](https://github.com/divelab/AIRS/blob/d4304f9fc9d1a05a43bf9154dfce72ff13a80f51/OpenDFT/QHBench/QH9/datasets.py#L26) defined two sets of convention. However for p obitals, the pyscf has only one set, that is px, py, pz, which corresponds to the magnetic quantum number 1, -1,...

Franklalalala

Hi, Can you please provide the training scripts on MatBench for eComFormer and iComFormer

shrimonmuke0202

Dear Developers, when i run " from ase.io import read # Load a structure from a file atoms = read('/home/bingxing2/home/scx7axv/HIENet/AIRS/OpenMat/HIENet/Ag2As2O4.cif') # Initialize the calculator with default settings # This will...

xiaowangfeng

When I ran the example, it gave me this error. Is the pytorch updated. ''' File "/mnt/c/Users/AB000267/Desktop//Mlip_potentials_GB/./get_heinet_mlip.py", line 13, in calc = HIENetCalculator(model = './AIRS/OpenMat/HIENet/checkpoints/HIENet-V3.pth') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/asifem/miniconda3/lib/python3.11/site-packages/hienet/hienet_calculator.py", line 73,...

Asif-Iqbal-Bhatti

Could you provide a processed dataset for training directly? It will take a long time to split the Fragment.

Velvet0314

Hi, thanks for your excellent work on Mat2Seq! I would like to ask if you have any plans to release the pretrained model checkpoint for Mat2Seq. Having access to the...

yanliang3612