FAIR-Chem/fairchem

Issues

• LMDBs fully deprecated after #753?

  #868 opened a month ago by cmclausen
  7

• Passing unrecognized arguments to fairchem cli does not raise a useful error

  #849 opened a month ago by lbluque
  2

• Need tests for loading checkpoints trained with otf normalizers

  #830 opened 4 months ago by lbluque
  2

• Running ml relaxations saves computes shuffled metrics

  #879 opened 3 months ago by lbluque
  1

• Missing energy and forces in start and end images of the OC20 NEB dataset

  #877 opened 3 months ago by LarsSchaaf
  1

• Trying to run the new OMAT24 models throws RuntimeError: Registry for model_name_mapping is empty

  #883 opened 2 months ago by m-k-S
  5

• Error: stress property not implemented

  #888 opened 2 months ago by mettler
  8

• lmdb data why no pass the core.common.data_parallel._ensure_supported

  #876 opened 2 months ago by xianghumeng
  2

• Model training

  #887 opened 2 months ago by GoodZhenLi
  1

• Energy mismatch between the API / demo and things run locally using the AdsorbML tutorial notebook

  #860 opened 2 months ago by brookwander
  3

• Docs missing tutorial using LMDBDatabase and custom properties

  #788 opened 2 months ago by zulissimeta
  5

• Is it possible to perform a cell relaxation?

  #878 opened 2 months ago by kbsezginel
  4

• Errors with ODAC23 EquiformerV2 models

  #727 opened 3 months ago by andreadaru
  6

• typo in OC20 Per-adsorbate trajectories

  #890 opened 2 months ago by evenfarther
  0

• CUDA out-of-memory error - ODAC23 Equiformer_V2_Large model

  #843 opened 2 months ago by mwzum
  2

• ModuleNotFoundError: No module named 'fairchem.experimental' when load OMat24 pre-trained models from checkpoints

  #886 opened 2 months ago by Tosykie
  9

• Question about the OMat24 dataset

  #885 opened 2 months ago by anyangml
  2

• Issue on page /legacy_tutorials/OCP_Tutorial.html

  #822 opened 3 months ago by mingyue605
  1

• Unable to Use Apple GPU (MPS) with OCPCalculator

  #815 opened 3 months ago by notosaka
  1

• Finetuning OC20 model with raw DFT energies or adsorption energies?

  #786 opened 3 months ago by ShaunHan
  3

• demo-ocpapi pinned dependency to a yanked version of requests

  #861 opened 4 months ago by lbluque
  0

• AtomsToGraph converter for single molecules

  #787 opened 4 months ago by siyu-g
  2

• Memory leak for s2ef tasks with otf_graph=True?

  #748 opened 4 months ago by theophilegervet
  6

• Fine-tuning tutorial would be a great place to show-case the new linear reference configs

  #763 opened 4 months ago by zulissimeta
  1

• Transient download problem for docs

  #806 opened 5 months ago by zulissimeta
  0

• ImportError: cannot import name 'download_large_files' from 'fairchem.core.scripts'

  #789 opened 5 months ago by lbluque
  1

• Cannot import fairchem.data

  #785 opened 5 months ago by edmanft
  8

• Rename OCPCalculator to FAIRChemCalculator or similar

  #721 opened 7 months ago by zulissimeta
  1

• The use of pre-trained JMP models

  #719 opened 5 months ago by wakamiya0315
  1

• How to add a new model to fair-chem

  #732 opened 6 months ago by MSJavaScript
  2

• NEB notebook broken

  #770 opened 6 months ago by zulissimeta
  0

• Run-relaxations from LMDB / ASE databases

  #769 opened 6 months ago by cmclausen
  3

• Numpy 2.0 breaks installation

  #730 opened 6 months ago by DipeshSomvanshi
  1

• Nan loss in Equiformer_v2

  #661 opened 7 months ago by GoodZhenLi
  4

• `OCPCalculator` not compatible with ocp 2.0 format configs

  #723 opened 6 months ago by EricZQu
  4

• Question about preprocessing relaxed trajectories

  #657 opened 7 months ago by xyx050
  3

• Adsorption energy for OC20 mapping

  #662 opened 7 months ago by whyydsforever
  2

• Skipping scheduler for EquiformerV2 with OC22

  #660 opened 7 months ago by sedaoturak
  6

• Having troubles installing fairchem.core. when running"pip install packages/farichem-core" I get an error.

  #685 opened 7 months ago by GoosMulder
  8

• How to get the totale system energy of a "fairchem.data.oc.core.Slab" or "fairchem.data.oc.core.Adsorbate"

  #709 opened 7 months ago by GoosMulder
  2

• Does ODAC use the same VASP settings as OC20?

  #708 opened 7 months ago by benrhodes26
  2

• scale file paths need to be updated for monorepo organization

  #684 opened 7 months ago by zulissimeta
  1

• assert isinstance( ^^^^^^^^^^^ AssertionError when run ocptrainer.predict(ocptrainer.test_loader)

  #691 opened 8 months ago by Scriberrrr
  0

• TypeError: a bytes-like object is required, not 'NoneType'

  #671 opened 8 months ago by Scriberrrr
  0

• Problem When Submitting Result Files

  #663 opened 8 months ago by yusowa0716
  4

• Does N2H4 means “*NHN2” in your paper？

  #659 opened 8 months ago by yinkaaiwu
  1

• Balanced Sampler QOL

  #644 opened 9 months ago by mshuaibii
  0

• Equiformer v2 PyPI release

  #638 opened 9 months ago by janosh
  1

• Suggestions to improve changes in #639

  #641 opened 9 months ago by lbluque
  0

• OCPCalculator fails when loading checkpoints

  #635 opened 9 months ago by Project-M-ZQ
  2