atomistic-machine-learning/schnetpack

Issues

• How can I use my own data in .lmdb format

  #677 opened 2 months ago by SoFarN
  3

• Reproducing ICML2021 QM9 gap results with CLI

  #674 opened 2 months ago by ftherrien
  1

• How to reproduce painn results on qm9 and md17?

  #672 opened 2 months ago by Nourollah
  6

• PBC issue with LAMMPS interface (probably with fix)

  #618 opened 2 months ago by andreas-er
  2

• How to convert extxyz file to .db file?

  #668 opened 2 months ago by nahso
  1

• How to tain a Homo/Lumo energy prediction model?

  #669 opened 2 months ago by Jevon-Du
  1

• Problem with running model training on GPU"

  #671 opened 2 months ago by SoFarN
  2

• MPI error in lammps

  #657 opened 4 months ago by SyntaxSmith
  2

• Gradient clipping value set to zero?

  #660 opened 4 months ago by K-H-Ismail
  2

• Primary config 'train' cannot be found when starting training

  #662 opened 4 months ago by NiklasGebauer
  0

• Question about training/running on several GPU

  #647 opened 6 months ago by carlosbornes
  6

• Testing a trained model

  #641 opened 5 months ago by MasterLucas
  4

• Issue using spkdeploy

  #632 opened 6 months ago by jap93
  3

• Question about transform.RemoveOffsets

  #642 opened 7 months ago by MasterLucas
  2

• Fluctuations in Training Loss Functions

  #639 opened 7 months ago by MasterLucas
  2

• Model Testing

  #637 opened 7 months ago by MasterLucas
  4

• Atomic energies

  #635 opened 7 months ago by rothjo
  2

• Accessing properties in `.db` files, tutorials 1, 2.

  #633 opened 7 months ago by CalmScout
  3

• Prediction and target not the same shape

  #624 opened 8 months ago by sam-j-hall
  4

• Forces with PBC

  #625 opened 8 months ago by owainbeynon
  7

• spktrain not able to save model

  #630 opened 8 months ago by gulsumgudukbay
  4

• SchNetPack on SMILES only input data

  #631 opened 8 months ago by CalmScout
  4

• Slow training on QM9

  #628 opened 8 months ago by CalmScout
  5

• TypeError: data type 'str448' not understood

  #626 opened 9 months ago by Kailejiang
  2

• Schnetpack version change: AtomsData

  #619 opened 9 months ago by librame17
  1

• Training the model on QM9.

  #620 opened 10 months ago by renatofrazzato
  2

• Problems during training

  #613 opened 10 months ago by MasterLucas
  4

• Printing results using config.yaml

  #607 opened 10 months ago by odbadrakh
  3

• Problem with the "Preparing your own data" tutorial

  #609 opened a year ago by mariofp77
  5

• Adjust learning rate layerwise

  #601 opened a year ago by ThorrenKirschbaum
  2

• Doubt about schnetpack.environment

  #590 opened a year ago by dondavidsb
  1

• Error in qm9 tutorial

  #592 opened a year ago by JonathanSchmidt1
  1

• Question on config file

  #591 opened a year ago by nitbha007
  4

• How to train the Schnet model using all the data without using a validation set

  #589 opened a year ago by yuchanpei
  2

• Conda installation problem

  #570 opened a year ago by lizsalmon
  3

• qm9 needs remove_uncharacterized=False now?

  #587 opened a year ago by Maltimore
  3

• ISO17 Loader does not consider parameter for num_train/test/val

  #583 opened a year ago by DevinTDHa
  2

• invalid literal for int() with base 10: '*'

  #577 opened a year ago by Rom4e6
  7

• IndexError: tensors used as indices must be long, byte or bool tensors

  #576 opened a year ago by luc-rap
  12

• ISO17 data load bug

  #581 opened a year ago by C-K-Loan
  2

• Mismatched tensor sizes:

  #563 opened a year ago by ignaciomigliaro
  4

• Question about config and model representation

  #567 opened a year ago by nitbha007
  15

• ASENeighborList in cuda

  #571 opened a year ago by heyfavour
  1

• Extracting the atomic embeddings for a molecule after a model is trained

  #569 opened a year ago by jindal92
  7

• Question about the target name

  #568 opened a year ago by MetaEnigma97
  5

• Support to MPS Framework

  #561 opened a year ago by viniavila
  4

• What can also be used as input modules in the AtomisticTask for energy prediction except PairwiseDistances?

  #565 opened a year ago by hekaido
  2

• 'ASEAtomsData' object has no attribute 'prepare_data_per_node'

  #556 opened a year ago by hekaido
  7

• AttributeError: 'float' object has no attribute 'copy'

  #555 opened a year ago by xiehuanyi
  1

• How to use other properties to predict the energy and forces?

  #554 opened a year ago by xiehuanyi
  1