Discussions

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  Qestion on make_graphs.py

  MaxWhit3 asked May 7, 2024 in Q&A · Unanswered

  

  

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  CHGNet training crash while importing json data that is converted from VASP AIMD.

  turbosonics asked Apr 16, 2024 in Q&A · Closed · Unanswered

  

  

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  No module named 'ase.filters' when using StructOptimizer

  ColdSnaap asked Apr 22, 2024 in Q&A · Closed · Answered

  

  

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  Quick simple questions about CHGNet training

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

  

  

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  About the setting of "message.shape[0]"

  Asecretboy asked Mar 22, 2024 in Q&A · Answered

  

  

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  Training and inference processes: GPU configuration, training time, number of epochs, etc.

  Claudia-Hello asked Mar 22, 2024 in Q&A · Closed · Answered

  

  

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  Out-of-memory when finetuning large datasets with graphs

  YouCanNotKnow announced Mar 25, 2024 in Announcements

  

  

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  About the "messages" dimension

  Asecretboy asked Mar 22, 2024 in Q&A · Closed · Unanswered

  

  

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  How long does it take to train a CHGNet model?

  Asecretboy asked Mar 16, 2024 in Q&A · Closed · Unanswered

  

  

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  How to understand the "bond graph"?

  Asecretboy asked Mar 9, 2024 in Q&A · Answered

  

  

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  ill behaved equation of state calculation for fcc Al

  outdated Issues caused by outdated versions/dependencies

  eric-yu-zhu asked Mar 6, 2024 in Q&A · Closed · Answered

  

  

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  is CUDA available in ROCm platform?

  opticaltak43 asked Mar 5, 2024 in Q&A · Unanswered

  

  

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  error 'No module named 'ase.filters'' when i try to relax the structure

  duplicate This issue or pull request already exists ase Atomic simulation environment outdated Issues caused by outdated versions/dependencies

  kaijiz asked Mar 4, 2024 in Q&A · Closed · Answered

  

  

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  choice of pair_style in LAMMPS

  rvillarparajo announced Feb 15, 2024 in Announcements

  

  

  

  

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  out-of-memory issue

  eric-yu-zhu asked Feb 1, 2024 in Q&A · Answered

  

  

  

  

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  [Feature Request]: How to get the relaxed structure

  Yong-Q announced Oct 24, 2023 in Announcements · Closed

  

  

  

  

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  Pretraining hyperparameters for CHGNet

  shuix007 announced Feb 21, 2024 in Announcements · Closed

  

  

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  StructOptimizer issue

  ase Atomic simulation environment outdated Issues caused by outdated versions/dependencies

  dohyeongkwon asked Feb 5, 2024 in Q&A · Closed · Answered

  

  

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  Unable to reproduce AFM magnetic structure

  magmom Magnetism related

  chtchelkatchev started Jan 27, 2024 in General · Closed

  

  

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  Question about VASP calculations

  Claudia-Hello asked Jan 17, 2024 in Q&A · Closed · Unanswered

  

  

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  Organizing Data for Training from NEB Results

  mstapelberg asked Dec 30, 2023 in Q&A · Unanswered

  

  

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  stress tensor from MD simulation using CHGNET

  gaoxuew asked Dec 26, 2023 in Q&A · Unanswered

  

  

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  Training a potential from scratch

  ligerzero-ai asked Dec 20, 2023 in Q&A · Unanswered

  

  

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  Constrained relaxation and dynamics

  andrea-angeletti asked Dec 8, 2023 in Q&A · Unanswered

  

  

  

  

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  Absolute values for magnetic moments

  sebastianecheverrir asked Nov 29, 2023 in Q&A · Closed · Unanswered

  

  

  

  

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