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Hello,
I've started to play around with stress and PaiNN (hah!) in the `dev` branch. As far as I can tell, stress computation doesn't work, and I'd like to try fixing it. I'm making this issue to a…
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Hello,
Previously I successfully used schnetpack for training models on energies, forces an dipole moments and performing MD simulations for small non-periodic system. Now I am trying to use it for…
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I've been using SchNetPack for a while now and I've continued to struggle to get force predictions to perform well. The forces are consistently underestimated. I've recently tried training *only* on f…
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Training the schnet model with the qm9 dataset using Schnetpack1.0 took only 100 seconds per epoch, but Schnetpack2.0 will take over 300 seconds, I'm pretty sure the training is done on the gpu. So I …
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Hi DFTK developers,
I would like to know how to pass the Julia Arrays generated by DFTK to python for postprocessing?
Thanks,
Jingyang
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when running spk_run.py with custom datasets to train wASCF, I get the following error
I am running python 3.7.0 and my pip version is 21.2.2
fe.db file is created by spk_parse.py
![QQ图片202111020…
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I generated 3000 structures with 250 atoms in each structure with corresponding energy and force data to use for training a kernel ridge regression model. I selected 1000 "sparse points" from the trai…
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I trained a model using the neural network from SchNetPack. This is a AtomisticModel, https://github.com/atomistic-machine-learning/schnetpack/blob/master/src/schnetpack/atomistic/model.py. I would li…
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Can this Tutorials program load multiple attributes at once for training? If so, where do I need to change the code, in parsing.py? or Only one attribute can be entered for training at a time?