NeuralForceField/tutorials at master · learningmatter-mit/NeuralForceField

Name		Name	Last commit message	Last commit date
parent directory ..
data		data
models		models
plotting		plotting
reactive		reactive
reactive_xyzs		reactive_xyzs
01_training.ipynb		01_training.ipynb
02_ase.ipynb		02_ase.ipynb
03_excited.ipynb		03_excited.ipynb
04_md.ipynb		04_md.ipynb
05_transfer.ipynb		05_transfer.ipynb
06_cp3d.ipynb		06_cp3d.ipynb
07_dimenet.ipynb		07_dimenet.ipynb
08_reactive_md.ipynb		08_reactive_md.ipynb
09_painn.ipynb		09_painn.ipynb
11_spooky_net.ipynb		11_spooky_net.ipynb
12_spooky_painn.ipynb		12_spooky_painn.ipynb
13_tully_namd.ipynb		13_tully_namd.ipynb
14_zn_namd.ipynb		14_zn_namd.ipynb
15_nff_md17_dataset.ipynb		15_nff_md17_dataset.ipynb
16_UmbrellaSampling_and_ScansWithHarmonicConstraints.ipynb		16_UmbrellaSampling_and_ScansWithHarmonicConstraints.ipynb
17_eABF_and_WTMeABF.ipynb		17_eABF_and_WTMeABF.ipynb
18_fine_tuning_foundation_models.ipynb		18_fine_tuning_foundation_models.ipynb
19_umbrella_sampling_energy_entropy_profiles.ipynb		19_umbrella_sampling_energy_entropy_profiles.ipynb
dset_folder.png		dset_folder.png
model_folder.png		model_folder.png
nvidia-parrallel-md.ipynb		nvidia-parrallel-md.ipynb
tensorgrad_01_hessians.ipynb		tensorgrad_01_hessians.ipynb
wrong_spooky_net.ipynb		wrong_spooky_net.ipynb

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