mir-group/nequip

Issues

• 🐛 [BUG] Colab link broken

  #435 opened 7 months ago by coltonjgerber
  5

• 🌟 [FEATURE]Integration to ASE (documentation missing)

  #470 opened a month ago by miroi
  3

• 🌟 [FEATURE]Colab Tutorial missing , please add it

  #471 opened a month ago by miroi
  2

• ❓ [QUESTION] pytorch version requirement

  #459 opened 2 months ago by skasamatsu
  3

• 🐛 [BUG] NotADirectoryError when attempting to run git (#264 again)

  #466 opened 2 months ago by fxcoudert
  1

• What is the unit of virials❓ [QUESTION]

  #404 opened 3 months ago by YuanbinLiu
  3

• MLFF for Silicon

  #407 opened 3 months ago by knc6
  1

• The use of nequip command

  #363 opened 3 months ago by isseitoida
  1

• ❓ [QUESTION] Auto-set `r_max` to `float`?

  #462 opened 3 months ago by kavanase
  1

• ❓ [QUESTION]how can I use the ase calculator for testing ?

  #401 opened a year ago by StellarOdys2ey
  1

• Is it possible to train on xyz format data with multiple molecules❓ [QUESTION]

  #351 opened a year ago by utkarshp1161
  4

• 🐛 [BUG] Smaller dataset when using initialize_from_state

  #460 opened 4 months ago by wwz171
  0

• ❓ [QUESTION] how to get the model.pth input shape ?

  #458 opened 4 months ago by WorldPeace123
  0

• 🐛 [BUG] GMM model evaluation

  #457 opened 5 months ago by nfragapane
  0

• 🌟 [FEATURE] Masking out some labels (e.g. constrained atoms)

  #307 opened 2 years ago by Linux-cpp-lisp
  3

• Assertion Error on Nequip-evaluate: inconsistant with the value derived from the simple irreps options❓ [QUESTION]

  #452 opened 5 months ago by tft225
  0

• minimal extxyz

  #410 opened 5 months ago by euhruska
  2

• Error with nequip-evaluate❓ [QUESTION]

  #448 opened 5 months ago by txy159
  3

• 🐛 [BUG] 'RunningStats' has no attribute 'get_state'. Did you mean: '_state' ? in both Metrics.gather() and LossStats.gather()

  #449 opened 5 months ago by mstapelberg
  1

• Add GitHub CITATION files

  #447 opened 6 months ago by kavanase
  1

• 🐛 [BUG] `InvalidVersion` in v0.6.0

  #431 opened 6 months ago by janosh
  3

• Multiple Training / Validation Datasets🌟 [FEATURE]

  #441 opened 6 months ago by tgmaxson
  3

• ❓ [QUESTION]Finetuning Validation Error Higher than Pre-training Error in Nequip

  #398 opened 6 months ago by ruoywang
  1

• New installation will not run- "Failed to build object with prefix `dataset` using builder `NpzDataset`"🐛 [BUG]

  #440 opened 6 months ago by tft225
  4

• [Duplicate BUG] Google Colab link isn't accessible

  #437 opened 6 months ago by mattbrownrigg
  3

• ❓ [QUESTION] How to use hdf5 dataset in config files?

  #422 opened 8 months ago by OlfwayAdbayIgbay
  0

• Default Units in the outputs of training

  #417 opened 8 months ago by tkacju
  1

• 🐛 [BUG] Using initialize_from_state

  #415 opened 9 months ago by JunsuAndrewLee
  3

• 🌟 [FEATURE] Custom properties

  #414 opened 9 months ago by ThePauliPrinciple
  1

• ❓ [QUESTION] cannot repeat the RMSE of water dataset

  #413 opened 9 months ago by phys-chem
  0

• Confusion about `num_frames` attribute in `HDF5Dataset`

  #400 opened a year ago by nec4
  1

• how to choose nosehoover the value of nvt_q❓ [QUESTION]

  #397 opened a year ago by hanjiahe1999
  0

• bugs with "initialize_from_state"🐛 [BUG]

  #390 opened a year ago by wwwjjj123yyyy
  5

• ❓ [QUESTION] About the data class AtomicData

  #383 opened a year ago by floatingCatty
  3

• ❓ [QUESTION] Custom layer with control structure not supported?

  #356 opened a year ago by feifzhou
  1

• ❓ [QUESTION]

  #381 opened a year ago by shafialzaman
  0

• How to do custom EarlyStopping?❓ [QUESTION]

  #380 opened a year ago by ThePauliPrinciple
  4

• 🌟 [FEATURE]How to Train and Validate on Separate Datasets

  #378 opened a year ago by Guackkk
  2

• 🐛 [BUG] Cannot run nequip-train with provided example

  #370 opened a year ago by MajerL
  4

• run works on colab but fails on spyder❓ [QUESTION]

  #352 opened a year ago by rothmic
  4

• 🐛 [BUG] Cannot restart run with different dataset

  #349 opened 2 years ago by pablo-unzueta
  4

• issue when using nequip-deploy 🐛 [BUG]

  #346 opened 2 years ago by utkarshp1161
  9

• ❓ [QUESTION] Restart run

  #343 opened 2 years ago by IZugec
  1

• ❓ [QUESTION] Colab tutorial

  #342 opened 2 years ago by knc6
  1

• The difference between two validation metrics in file log❓ [QUESTION]

  #336 opened 2 years ago by whu-dft
  1

• 🐛 [BUG] NequIP running problem on A100 machine

  #330 opened 2 years ago by QuantumMisaka
  5

• 🐛 [BUG] Batchsize Problem in PerAtomMSELoss

  #332 opened 2 years ago by QuantumMisaka
  4

• Reduce LR on plateau but not increase

  #326 opened 2 years ago by peastman
  8

• 🐛 [BUG] Does not work with RTX 4080 GPU

  #315 opened 2 years ago by vasalx
  6

• RuntimeError when using nequip-evaluate

  #318 opened 2 years ago by vaidishs
  2