Discussions

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  Why doesn't nequip use PyTorch Geometric?

  ryandeng1 asked Apr 27, 2022 in Q&A · Answered

  

  

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  ❓ [QUESTION] Training a model to perform Molecular Dynamics simulations on Copper Formate System

  question Further information is requested

  bartdemooij started Apr 22, 2022 in General

  

  

  

  

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  NequIP with water data

  nisargjoshi10 asked Apr 19, 2022 in Q&A · Unanswered

  

  

  

  

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  does nequip support load/save data from/to hdfs?

  wenyan4work asked Apr 20, 2022 in Q&A · Answered

  

  

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  Can I use datasets that contain multiple different molecules (i.e. different number of atoms)?

  jcartus asked Apr 13, 2022 in Q&A · Answered

  

  

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  CUDA out of memory

  adam-norris asked Apr 8, 2022 in Q&A · Answered

  

  

  

  

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  On the fly similar to flare++

  deleep225 started Apr 8, 2022 in Ideas

  

  

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  Get the last NN layer from the deployed model

  ShuaihuaLu asked Mar 31, 2022 in Q&A · Answered

  

  

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  using ase for loading datasets

  nisargjoshi10 asked Apr 4, 2022 in Q&A · Answered

  

  

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  running NequIPCalculator with ASE

  nisargjoshi10 asked Mar 28, 2022 in Q&A · Answered

  

  

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  using multiple dataset with vasp OUTCAR

  enhancement New feature or request

  deleep225 asked Mar 27, 2022 in Q&A · Answered

  

  

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  training with VASP data

  nisargjoshi10 asked Mar 24, 2022 in Q&A · Answered

  

  

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  How can I use GPU on training in Linux.

  ssrokyz asked Mar 22, 2022 in Q&A · Answered

  

  

  

  

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  how to use cp2k output

  deleep225 started Mar 10, 2022 in General

  

  

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  Different outputs with nequip 0.5.3 vs 0.5.0 for structure relaxation

  davidleocadio asked Mar 8, 2022 in Q&A · Answered

  

  

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  RuntimeError: Trying to backward through the graph a second time.

  isabel-s-rosa asked Feb 28, 2022 in Q&A · Answered

  

  

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  Reproduce Results of Water dataset

  dariagusew asked Feb 25, 2022 in Q&A · Answered

  

  

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  How to handle higher dimensional coordinate vectors

  tueboesen asked Feb 23, 2022 in Q&A · Answered

  

  

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  Comparison to espalona

  tueboesen asked Feb 23, 2022 in Q&A · Answered

  

  

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  Architecture and features

  ghost started Feb 23, 2022 in General

  

  

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  avg_num_neighbors

  tueboesen asked Feb 22, 2022 in Q&A · Answered

  

  

  

  

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  Visualizing with VMD

  ghost asked Feb 18, 2022 in Q&A · Answered

  

  

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  Simulations for big systems

  deleep225 started Feb 21, 2022 in Ideas

  

  

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  lammps examples for nvt and npt simulations

  deleep225 started Feb 15, 2022 in General

  

  

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  Per-element weighed loss function for reactive events

  mbocus asked Feb 14, 2022 in Q&A · Answered

  

  

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