Discussions

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  Parameters for pre-trained Allegro model?

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

  

  

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  High error in energy

  baoanh13 asked May 9, 2024 in Q&A · Unanswered

  

  

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  Atomic energy

  tjgiese started Apr 24, 2024 in General

  

  

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  Training stress with allegro

  Tawfiq1448 asked Mar 8, 2024 in Q&A · Unanswered

  

  

  

  

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  atom types for coarse graining

  KP-303 asked Mar 4, 2024 in Q&A · Unanswered

  

  

  

  

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  CP2K Compilation

  gcarneiroq asked Feb 24, 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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  Generating training data from trajectory

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

  

  

  

  

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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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  Per species force RMSE

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

  

  

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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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  Scripts to convert VASP OUTCAR to Allegro input

  Babuji-ph21d300 asked Oct 19, 2023 in Q&A · Unanswered

  

  

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  MAKE Pair-allegro error with the newer LAMMPS version

  upavelru asked Oct 1, 2023 in Q&A · Closed · Unanswered

  

  

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  NPT-MD simulation under the periodic boundary conditions

  Yuta-Yoshimoto asked Aug 31, 2023 in Q&A · Closed · Unanswered

  

  

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  LAMMPS + Allegro Force Output is NaN

  ryandeng1 asked Jul 14, 2023 in Q&A · Unanswered

  

  

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  Does the calculation of NVE using ALEGRO conserve total energy?

  kudoryutaro asked Jul 18, 2023 in Q&A · Unanswered

  

  

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  Any guidance on r_max with regard to an input set?

  vputz asked Jul 10, 2023 in Q&A · Unanswered

  

  

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  Converting SPICE dataset to extxyz (best practices)

  ERovers asked May 5, 2023 in Q&A · Unanswered

  

  

  

  

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  Starting from a previous model

  terryfrankcombe asked May 15, 2023 in Q&A · Answered

  

  

  

  

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  Training for 2D materials

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

  

  

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  Gaussian Mixture Model

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

  

  

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  MLP in Allegro

  kudoryutaro asked May 26, 2023 in Q&A · Closed · Unanswered

  

  

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  Allegro+LAMMPS Distributed

  npiroozan asked May 11, 2023 in Q&A · Answered

  

  

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  Add some element properties to atom species

  yesheng22 asked May 12, 2023 in Q&A · Unanswered

  

  

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