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chore: Merge branch 'pr/1' into pr/2

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  1. .gitignore +2 -0
  2. mace_large_organics_int/.score.json.swp +0 -0
  3. mace_large_organics_int/bond_length_distribution/result.json +0 -0
  4. mace_large_organics_int/conformer_selection/result.json +0 -346
  5. mace_large_organics_int/dihedral_scan/result.json +0 -0
  6. mace_large_organics_int/folding_stability/result.json +0 -0
  7. mace_large_organics_int/noncovalent_interactions/result.json +0 -0
  8. mace_large_organics_int/reactivity/result.json +0 -0
  9. mace_large_organics_int/ring_planarity/result.json +0 -0
  10. mace_large_organics_int/sampling/result.json +0 -135
  11. mace_large_organics_int/scaling/result.json +0 -124
  12. mace_large_organics_int/score.json +0 -16
  13. mace_large_organics_int/small_molecule_minimization/result.json +0 -252
  14. mace_large_organics_int/solvent_radial_distribution/result.json +0 -0
  15. mace_large_organics_int/stability/result.json +0 -41
  16. mace_large_organics_int/tautomers/result.json +0 -0
  17. mace_large_organics_int/water_radial_distribution/result.json +0 -4009
  18. nequip_organics_int/bond_length_distribution/result.json +0 -0
  19. nequip_organics_int/conformer_selection/result.json +0 -346
  20. nequip_organics_int/dihedral_scan/result.json +0 -0
  21. nequip_organics_int/folding_stability/result.json +0 -0
  22. nequip_organics_int/noncovalent_interactions/result.json +0 -0
  23. nequip_organics_int/reactivity/result.json +0 -0
  24. nequip_organics_int/ring_planarity/result.json +0 -0
  25. nequip_organics_int/sampling/result.json +0 -41
  26. nequip_organics_int/scaling/result.json +0 -124
  27. nequip_organics_int/score.json +0 -16
  28. nequip_organics_int/small_molecule_minimization/result.json +0 -252
  29. nequip_organics_int/solvent_radial_distribution/result.json +0 -0
  30. nequip_organics_int/stability/result.json +0 -41
  31. nequip_organics_int/tautomers/result.json +0 -0
  32. nequip_organics_int/water_radial_distribution/result.json +0 -4009
  33. visnet_reactive_int/bond_length_distribution/result.json +0 -0
  34. visnet_reactive_int/conformer_selection/result.json +0 -346
  35. visnet_reactive_int/dihedral_scan/result.json +0 -0
  36. visnet_reactive_int/folding_stability/result.json +0 -0
  37. visnet_reactive_int/noncovalent_interactions/result.json +0 -0
  38. visnet_reactive_int/reactivity/result.json +0 -0
  39. visnet_reactive_int/ring_planarity/result.json +0 -0
  40. visnet_reactive_int/sampling/result.json +0 -41
  41. visnet_reactive_int/score.json +0 -16
  42. visnet_reactive_int/small_molecule_minimization/result.json +0 -252
  43. visnet_reactive_int/solvent_radial_distribution/result.json +0 -0
  44. visnet_reactive_int/stability/result.json +0 -41
  45. visnet_reactive_int/tautomers/result.json +0 -0
  46. visnet_reactive_int/water_radial_distribution/result.json +0 -4010
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mace_large_organics_int/tautomers/result.json DELETED
The diff for this file is too large to render. See raw diff
 
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