Discussions

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  What is the expected force precision for a float32 model?

  krarmd asked Jan 29, 2026 in Q&A · Answered

  

  

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  How to print the RMSE of energy, force, and stress at every epoch?

  FLongWang asked Dec 12, 2025 in Q&A · Unanswered

  

  

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  Translating from Allegro 0.2.0?

  irobredo asked Nov 5, 2025 in Q&A · Answered

  

  

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  accurate prediction of the Born effective charge

  xza2016 asked Jul 28, 2025 in Q&A · Answered

  

  

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  v0.3.0

  cw-tan announced Mar 31, 2025 in Announcements

  

  

  

  

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  Training for 2D materials

  rick9402 asked May 10, 2023 in Q&A · Unanswered

  

  

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  RuntimeError: KeyError: stress Issue

  MusannaGalib asked Nov 25, 2024 in Q&A · Answered

  

  

  

  

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  How to verify if my added node features are propagating during train time

  varunpatro1 asked Jul 2, 2024 in Q&A · Answered

  

  

  

  

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  ase calculator

  chen-jialan asked Feb 9, 2023 in Q&A · Answered

  

  

  

  

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  MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1

  DQM520 asked Oct 15, 2024 in Q&A · Unanswered

  

  

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  Basis Functions and MLP Dimensions

  lyncdw19 started Oct 8, 2024 in General

  

  

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  precision error

  sogenyi started Sep 15, 2024 in General

  

  

  

  

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  Atomic energy

  tjgiese started Apr 24, 2024 in General

  

  

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  NequIP -> Allegro fine-tune training?

  turbosonics asked Jul 26, 2024 in Q&A · Unanswered

  

  

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  Lattice vectors from box size

  KP-303 asked Jun 6, 2024 in Q&A · Answered

  

  

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  Combining Allegro with an MLP that takes in molecular information

  varunpatro1 asked Jul 17, 2024 in Q&A · Unanswered

  

  

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  Charge and dipole moment prediction

  24ssuman started Jun 3, 2024 in General

  

  

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  Pre-trained Allegro model?

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

  

  

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  Transferability of Allegro

  JosiahCMoltz asked May 15, 2024 in Q&A · Unanswered

  

  

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  Batch Size and Energy + Force Training

  rschireman asked Mar 26, 2024 in Q&A · Answered

  

  

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  RuntimeError: CUDA error: an illegal memory access was encountered

  MusannaGalib asked Feb 28, 2024 in Q&A · Answered

  

  

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  Per-species cutoffs

  nec4 asked Feb 8, 2024 in Q&A · Unanswered

  

  

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  Extrapolation task

  PanKartophan asked Feb 8, 2024 in Q&A · Unanswered

  

  

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  Per species force RMSE

  omidshy asked Dec 13, 2023 in Q&A · Answered

  

  

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  Allegro's tensor produce is the same way of e3nn's tensor produce

  khk0131 asked Oct 23, 2023 in Q&A · Unanswered

  

  

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