Discussions

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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?

  quangninh-hoang 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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  Generating training data from trajectory

  jonathan-booth asked Feb 27, 2024 in Q&A · Closed · Unanswered

  

  

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  Units in the extxyz file format for nequip

  Pibemanden asked Feb 22, 2024 in Q&A · Unanswered

  

  

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  How can I use per_species_rescale_shifts with exact values?

  pobo95 asked Feb 6, 2024 in Q&A · Answered

  

  

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  Are the example datasets available anywhere else?

  carajillu started Feb 1, 2024 in General · Closed

  

  

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  Mixing calculators in ASE

  rick9402 asked Jan 20, 2024 in Q&A · Unanswered

  

  

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  ERROR: CUDA_tensor_histogram failed to get free global memory when using nequip-train

  hmcezar asked Jan 16, 2024 in Q&A · Unanswered

  

  

  

  

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  Zero pressures in LAMMPS minimization

  MusannaGalib started Jan 5, 2024 in General

  

  

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  Dealing with additional node features and derivatives w.r.t. them

  shasax asked Jul 27, 2022 in Q&A · Answered

  

  

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  Loss, MAE, RMSE of energy from training is higher than those of validation

  turbosonics asked Dec 19, 2023 in Q&A · Answered

  

  

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