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Atomistic Line Graph Neural Network
Dear All, I would like to run ALIGNN on multi GPUs. When I checked the code I could not find any option. Is there any method to run ALIGNN on...
As of right now, the only way to perform inference on ALIGNN FF models is to use the run_alignn_ff script. It is practical if one is interested in performing MD...
pretrained.py calls following : g, lg = Graph.atom_dgl_multigraph( atoms, cutoff=float(cutoff), max_neighbors=max_neighbors, ) This uses the default value of use_canonize = False, which is not necessarly the value which was used...
Add an example to make predictions with trained model. Something like the following: ``` from alignn.models.alignn import ALIGNN, ALIGNNConfig import torch import pprint from alignn.config import TrainingConfig from jarvis.core.atoms import...
this PR addresses autograd forces in ALIGNNAtomWise, in light of discussion at #113 - moves autograd toggle on relative displacement vectors to the start of ALIGNNAtomWise.forward - re-computes bond angle...
I see Brian incorporated my friend Habibur's quick fix for the printout bug earlier this weekend. I've gone further to change the alignn.graph.StructureDataset components and the batching functions to allow...
I am trying to train a force fields model by using a variation of the following command that is mentioned in the readme to match my directories: `train_folder_ff.py --root_dir "alignn/examples/sample_data_ff"...
modify ff.py file and add pre-trained folder.
