learningmatter-mit / NeuralForceField

Neural Network Force Field based on PyTorch

learningmatter-mit/NeuralForceField Issues

NeuralFF material science modules missing
Closed 6 months ago4
Download the full dataset
Closed 6 months ago1
Gradients from automatic differentiation
Closed a year ago1
Dear developer, I run the 08_reactive_md.ipynb, there have a wrong message about "barriers", where can I find the packages?
Closed a year ago2
Missing c6ab.npy
Closed 2 years ago3
Meaning of 'energy_grad'
Closed 2 years ago5
Schnet network ethanol data set energy related information
Closed 2 years ago3
Energy data set generation
Closed 2 years ago4
A Bug: "ModuleNotFoundError: No module named 'ase'"
Closed 2 years ago1
RuntimeError: start (199238348) + length (403668) exceeds dimension size (199325676).
Closed 2 years ago1
Dimenet tutorials cannot run
Closed 2 years ago6
Small fix suggestion in nn/utils.py
Closed 2 years ago1
SpookyNet tutorial?
Closed 2 years ago7
GraphAttention.message only uses ij contributions -- never ji -- to form message
Closed 2 years ago3
'elec_config.json' file is not installed correctly
Closed 3 years ago3
Memory leak in PAINN module?
Closed 3 years ago2
Potential error in SMILES string for tutorial training data
Closed 3 years ago1
Please add a license
Closed 3 years ago4