mir-group nequip issues

mir-group / nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

https://www.nature.com/articles/s41467-022-29939-5

MIT License

564 stars 124 forks source link

issues

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

#440 tft225 opened 2 days ago
4
Stratified metrics

#439 kavanase opened 1 week ago
1
Minor Updates (`n_train/val` as percent, pre-commit, restart handling, warnings)

#438 kavanase closed 3 days ago
6
[Duplicate BUG] Google Colab link isn't accessible

#437 mattbrownrigg closed 2 weeks ago
3
🐛 [BUG] Colab link broken

#435 coltonjgerber opened 1 month ago
1
🐛 [BUG] `InvalidVersion` in v0.6.0

#431 janosh opened 1 month ago
3
0.6.0

#429 Linux-cpp-lisp closed 1 month ago
0
Allegro qmmm delta mlp

#427 tjgiese closed 1 month ago
0
Allow calculation of isolated atom

#426 tjgiese closed 1 month ago
0
❓ [QUESTION] How to use hdf5 dataset in config files?

#422 OlfwayAdbayIgbay opened 2 months ago
0
Fix docs

#420 kavanase closed 2 months ago
3
Update `.readthedocs.yaml`

#418 kavanase closed 2 months ago
1
Default Units in the outputs of training

#417 tkacju closed 2 months ago
1
🐛 [BUG] Using initialize_from_state

#415 JunsuAndrewLee closed 2 months ago
3
🌟 [FEATURE] Custom properties

#414 ThePauliPrinciple opened 3 months ago
1
❓ [QUESTION] cannot repeat the RMSE of water dataset

#413 phys-chem closed 3 months ago
0
minimal extxyz

#410 euhruska opened 4 months ago
2
MLFF for Silicon

#407 knc6 opened 4 months ago
1
What is the unit of virials❓ [QUESTION]

#404 YuanbinLiu opened 5 months ago
3
❓ [QUESTION]how can I use the ase calculator for testing ?

#401 Clayne2027 opened 5 months ago
0
Confusion about `num_frames` attribute in `HDF5Dataset`

#400 nec4 closed 5 months ago
1
❓ [QUESTION]Finetuning Validation Error Higher than Pre-training Error in Nequip

#398 ruoywang closed 1 week ago
0
how to choose nosehoover the value of nvt_q❓ [QUESTION]

#397 hanjiahe1999 opened 6 months ago
0
bugs with "initialize_from_state"🐛 [BUG]

#390 wwwjjj123yyyy opened 7 months ago
5
❓ [QUESTION] About the data class AtomicData

#383 floatingCatty closed 7 months ago
3
❓ [QUESTION]

#381 shafialzaman closed 8 months ago
0
How to do custom EarlyStopping?❓ [QUESTION]

#380 ThePauliPrinciple opened 8 months ago
4
🌟 [FEATURE]How to Train and Validate on Separate Datasets

#378 Guackkk closed 8 months ago
2
🐛 [BUG] Cannot run nequip-train with provided example

#370 Quicken90905 closed 9 months ago
4
The use of nequip command

#363 isseitoida opened 10 months ago
1
❓ [QUESTION] Custom layer with control structure not supported?

#356 feifzhou opened 11 months ago
1
run works on colab but fails on spyder❓ [QUESTION]

#352 rothmic closed 11 months ago
4
Is it possible to train on xyz format data with multiple molecules❓ [QUESTION]

#351 utkarshp1161 closed 12 months ago
2
🐛 [BUG] Cannot restart run with different dataset

#349 pablo-unzueta opened 1 year ago
4
issue when using nequip-deploy 🐛 [BUG]

#346 utkarshp1161 opened 1 year ago
9
❓ [QUESTION] Restart run

#343 IZugec closed 1 year ago
1
❓ [QUESTION] Colab tutorial

#342 knc6 closed 1 year ago
1
The difference between two validation metrics in file log❓ [QUESTION]

#336 whu-dft closed 1 year ago
1
🐛 [BUG] Batchsize Problem in PerAtomMSELoss

#332 QuantumMisaka closed 1 year ago
4
🐛 [BUG] NequIP running problem on A100 machine

#330 QuantumMisaka closed 1 year ago
5
Reduce LR on plateau but not increase

#326 peastman closed 1 year ago
8
Fix optimizer defaults

#322 simonbatzner closed 1 year ago
0
Better example.yaml defaults

#319 simonbatzner closed 1 year ago
0
RuntimeError when using nequip-evaluate

#318 vaidishs closed 1 year ago
2
🐛 [BUG] Does not work with RTX 4080 GPU

#315 vasalx closed 1 year ago
6
Gmm

#310 albertzhu01 closed 1 year ago
0
🌟 [FEATURE] Masking out some labels (e.g. constrained atoms)

#307 Linux-cpp-lisp opened 1 year ago
2
Warn/error unused

#301 Linux-cpp-lisp closed 1 year ago
0
GPU OOM offloading mode

#300 Linux-cpp-lisp closed 1 year ago
0
❓ [QUESTION] Sweeping hyperparemeters with Weights and Biases

#296 rschireman closed 1 year ago
2