MLEG

a suggestion to change predict_structure function name of m3gNet to predict_energy

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from m3gnet.models import M3GNet m3gnet_e_form = M3GNet.load() m3gnet_e_form.predict_structure(struc) In the current m3gNet, we call the predict_structure function to calculate energy, which is very confusing. You should really name the function...

could u provide a simple code example how to call the pretrained model to prediction formation energy?

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and other properties?

installation issue.

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INFO: pip is looking at multiple versions of appdirs to determine which version is compatible with other requirements. This could take a while. Collecting appdirs Downloading appdirs-1.4.3-py2.py3-none-any.whl (12 kB) Downloading...

My app generated a result csv file 123.csv and I put it into the backend/app/data folder I created a link in the result page as http://localhost/download/123.csv then I create this...

How to superimpose unordered point clouds of arbitrary size using open3d

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as the author pointed out: Note: This function does not attempt to determine which pairs of points from either cloud correspond. Instead, it infers them from the order of the...

File "/Users/jason/opt/anaconda3/lib/python3.9/site-packages/matminer/featurizers/structure/matrix.py", line 292, in __init__ my_ohvs[Z] = self.get_ohv(el, period_tag) File "/Users/jason/opt/anaconda3/lib/python3.9/site-packages/matminer/featurizers/structure/matrix.py", line 338, in get_ohv my_ohv = np.zeros(self.size, np.int) File "/Users/jason/opt/anaconda3/lib/python3.9/site-packages/numpy/__init__.py", line 305, in __getattr__ raise AttributeError(__former_attrs__[attr]) AttributeError: module...