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chore: Update transform process with new criteria and filtering#44

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Ramlaoui merged 16 commits intomainfrom
feat/improved-validation-bawl
May 15, 2025
Merged

chore: Update transform process with new criteria and filtering#44
Ramlaoui merged 16 commits intomainfrom
feat/improved-validation-bawl

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  • Compute the BAWL fingerprint using lematerial-hasher with the new moyo space group labelling
  • Add a new energy_corrected field for MP2020 compatibility
  • Add r2SCAN split from MP
  • Use Ytterbium pseudopotentials from MP instead of Alexandria
  • Extract charges for LeMat-Bulk
  • Add criteria for electronic_steps convergence (for both bulks and trajectories)
  • Remove frames where the energy is higher than a given threshold from the last frame of the trajectory (0.1 eV, cf [1])
  • Fix MP extraction for Bulk to only take the primary task following the logic from the emmet library
  • Extract multiple trajectories for the same material id from MP, as long as their final energy is within a given threshold from the primary task (also from [1])
  • Added some validation on forces that are too high, and more strict validation for other fields

[1] Deng, Bowen, et al. "CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling." Nature Machine Intelligence 5.9 (2023): 1031-1041.

@Ramlaoui Ramlaoui merged commit 1a6440a into main May 15, 2025
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@Ramlaoui Ramlaoui deleted the feat/improved-validation-bawl branch May 15, 2025 23:58
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