Discussions

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  extxyz file with different atom numbers

  mariummou asked Jul 18, 2024 in Q&A · Unanswered

  

  

  

  

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  How to deploy a trained model?

  catastropiyush asked Jul 12, 2024 in Q&A · Unanswered

  

  

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  How to evaluate the model

  ChengQIAN93 asked Jul 24, 2024 in Q&A · Closed · Unanswered

  

  

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  How to continue a previously terminated training process?

  kuntalg97 asked Aug 1, 2024 in Q&A · Unanswered

  

  

  

  

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  Adapting NequIP and Allegro for Classification Tasks

  ankur56 asked Aug 2, 2024 in Q&A · Unanswered

  

  

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  ❓ Training energies with variable number of atoms across frames

  question Further information is requested

  peppe69 asked Jan 19, 2022 in Q&A · Answered

  

  

  

  

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  0.6.1

  cw-tan announced Jul 9, 2024 in Announcements

  

  

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  Google Colab link isn't accessible

  mayaniyogi asked Jun 19, 2024 in Q&A · Unanswered

  

  

  

  

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  How to guide on Google Colab Doesn't work

  shubha45 asked May 31, 2024 in Q&A · Unanswered

  

  

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  Water Data Availability

  StevenZhang904 asked May 17, 2024 in Q&A · Unanswered

  

  

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  Is it possible to visualize model?

  JunsuAndrewLee asked May 13, 2024 in Q&A · Unanswered

  

  

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  Is Nequp compatible with torch-2.2.2 now?

  YuanbinLiu asked May 5, 2024 in Q&A · Closed · Unanswered

  

  

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  0.6.0

  Linux-cpp-lisp announced May 10, 2024 in Announcements

  

  

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  What would be the best CUDA and Pytorch version for NequIP?

  turbosonics asked Sep 11, 2023 in Q&A · Answered

  

  

  

  

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  Nequip for orbnet dataset

  gianscarpe started Apr 24, 2024 in General

  

  

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  training runs on only one of requested multiple GPUs

  beidouamg started Apr 13, 2024 in General

  

  

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  Where is the directory of the code which export NequIP in TorchScript Format?

  ghost started Apr 30, 2024 in General

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  Better performance for endohedral fullerene simulation

  tkacju asked Apr 28, 2024 in Q&A · Unanswered

  

  

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  Box explosion in NPT simulation

  yangqifanshihaoren asked Apr 21, 2024 in Q&A · Unanswered

  

  

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  Converting units of trained Allegro/NequIP model to match LAMMPS

  ankur56 asked Feb 8, 2023 in Q&A · Answered

  

  

  

  

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  Why does ASEDataset object appends noise to coordinates?

  ipcamit started Feb 1, 2023 in General

  

  

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  Are the dependency constraints on Pytorch still applicable?

  bastonero asked Apr 10, 2024 in Q&A · Unanswered

  

  

  

  

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  Can I use the stress branch for training, and main branch for deploying and evaulation?

  phys-chem asked Mar 10, 2024 in Q&A · Closed · Unanswered

  

  

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  r_max

  terryfrankcombe started Mar 9, 2024 in General

  

  

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  Pretraining

  IHumonen asked Aug 1, 2022 in Q&A · Answered

  

  

  

  

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