learningmatter-mit/geom

Issues

• What are the units for positions and energies? Is it Ang and eV?

  #13 opened 3 months ago by tkreiman
  0

• drug data: drugs_crude.msgpack and rdkit_folder/drugs don't match

  #12 opened 8 months ago by limei0307
  3

• Different numbers of molecules

  #11 opened a year ago by bdy9527
  1

• Atomization energies

  #10 opened a year ago by shenoynikhil
  1

• xyz data for lipo dataset

  #9 opened 2 years ago by heliogabale
  3

• Need preprocessing codes for molecules given as clusters

  #8 opened 2 years ago by Qcactus
  7

• Boltzmann weights

  #7 opened 3 years ago by hansen7
  1

• Different SMILES in rdkit mols and key?

  #6 opened 3 years ago by HannesStark
  1

• Map QM9 GEOM to QM9

  #5 opened 3 years ago by HannesStark
  13

• More on conformers

  #4 opened 3 years ago by hansen7
  4

• How to Checksum

  #3 opened 3 years ago by hansen7
  1

• Code for data loading and training

  #1 opened 4 years ago by dtchang
  1

• How to align the order of atoms in 'xyz' with the order in SMILES?

  #2 opened 4 years ago by PKUterran
  2