learningmatter-mit/NeuralForceField

Issues

• Handle update from ASE 3.22.1 to 3.23.0

  #25 opened a month ago by ajhoffman1229
  0

• CHGNet wrapper for pretrained models does not load the correct path when NFF is installed using pip

  #24 opened 3 months ago by xiaochendu
  0

• NeuralFF material science modules missing

  #21 opened 9 months ago by wanfuse123
  4

• Download the full dataset

  #22 opened 9 months ago by yonatansverdlov
  1

• Gradients from automatic differentiation

  #19 opened a year ago by LeonardoBarneschi
  1

• Dear developer, I run the 08_reactive_md.ipynb, there have a wrong message about "barriers", where can I find the packages?

  #18 opened 2 years ago by Eipgen
  2

• Missing c6ab.npy

  #16 opened 2 years ago by sli259
  3

• Meaning of 'energy_grad'

  #15 opened 2 years ago by Nokimann
  5

• Schnet network ethanol data set energy related information

  #14 opened 2 years ago by mukui123
  3

• Energy data set generation

  #12 opened 2 years ago by mukui123
  4

• A Bug: "ModuleNotFoundError: No module named 'ase'"

  #13 opened 2 years ago by daniel1991zy
  1

• RuntimeError: start (199238348) + length (403668) exceeds dimension size (199325676).

  #10 opened 2 years ago by GUYYYUG
  1

• Dimenet tutorials cannot run

  #9 opened 2 years ago by GUYYYUG
  6

• Small fix suggestion in nn/utils.py

  #8 opened 2 years ago by nickhine
  1

• SpookyNet tutorial?

  #7 opened 2 years ago by nickhine
  7

• GraphAttention.message only uses ij contributions -- never ji -- to form message

  #6 opened 3 years ago by rsokl
  3

• 'elec_config.json' file is not installed correctly

  #4 opened 3 years ago by Nanco-L
  3

• Memory leak in PAINN module?

  #5 opened 3 years ago by Nanco-L
  2

• Potential error in SMILES string for tutorial training data

  #3 opened 3 years ago by rsokl
  1

• Please add a license

  #2 opened 3 years ago by mattwelborn
  4