Discussions

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  What are the node energies?

  binxi0629 asked May 12, 2024 in Q&A · Answered

  

  

  

  

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  Question about fine tunning foundations model

  mahpe asked Feb 26, 2024 in Q&A · Unanswered

  

  

  

  

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  Train/Val MAE for MACE on MPTraj

  DeNeutoy asked Jan 16, 2024 in Q&A · Answered

  

  

  

  

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  what is the format of the .model file generated after training MACE model

  mofeilu asked May 14, 2024 in Q&A · Unanswered

  

  

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  Suspicious energies during mace md

  1234zou asked Apr 5, 2024 in Q&A · Unanswered

  

  

  

  

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  Question about unit of E0 and continuation of stopped MACE training

  turbosonics asked May 8, 2024 in Q&A · Answered

  

  

  

  

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  Cell input to mace training

  lamthuy started May 6, 2024 in General

  

  

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  Disabling force computation during training

  emaximova asked Apr 22, 2024 in Q&A · Answered

  

  

  

  

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  AtomicEnergies input for training new model

  lamthuy asked Apr 30, 2024 in Q&A · Answered

  

  

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  How can I get mae and rmse of validation and training

  turbosonics asked Apr 17, 2024 in Q&A · Unanswered

  

  

  

  

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  Atomic virial calculation in lammps

  pobo95 started Dec 28, 2023 in Ideas

  

  

  

  

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  Possible parallelization of get_descriptors() feature

  enhancement New feature or request

  zarkoivkovicc asked Apr 21, 2024 in Q&A · Unanswered

  

  

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  Training from classical FF

  JKnrd asked Apr 17, 2024 in Q&A · Unanswered

  

  

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  What's the difference between displacement and vectors?

  pobo95 asked Apr 9, 2024 in Q&A · Answered

  

  

  

  

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  Add support for transfer-learned collective variables (arXiv:2404.03777)

  svandenhaute started Apr 9, 2024 in Ideas

  

  

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  Repeat MACE on QM9

  yesheng22 asked Apr 2, 2024 in Q&A · Unanswered

  

  

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  MACE input parameters questions

  turbosonics asked Mar 14, 2024 in Q&A · Answered

  

  

  

  

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  Repulsive force at short distances

  siamak-attarian asked Mar 15, 2024 in Q&A · Answered

  

  

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  undefined symbol: _ZN9LAMMPS_NS6LAMMPSC1EiPPci

  phys-chem asked Mar 26, 2024 in Q&A · Unanswered

  

  

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  Can I include charge (or custom loss function) in training?

  turbosonics asked Mar 27, 2024 in Q&A · Answered

  

  

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  ScaleShiftMACE: torch.autograd.grad() outputs parameter using inter_e instead of total_energy?

  JSLJ23 asked Mar 15, 2024 in Q&A · Closed · Answered

  

  

  

  

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  cannot repeat the RMSE of water dataset

  phys-chem asked Mar 15, 2024 in Q&A · Answered

  

  

  

  

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  Extremely high error of forces

  phys-chem asked Mar 20, 2024 in Q&A · Closed · Answered

  

  

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  ML-MACE enabled LAMMPS install

  sumanbhasker89 asked Mar 7, 2024 in Q&A · Closed · Unanswered

  

  

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  MACE descriptors and layers

  zarkoivkovicc asked Mar 18, 2024 in Q&A · Answered

  

  

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