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  1. .gitignore +0 -2
  2. MACE-MP_ext/bond_length_distribution/result.json +0 -0
  3. MACE-MP_ext/conformer_selection/result.json +0 -346
  4. MACE-MP_ext/dihedral_scan/result.json +0 -0
  5. MACE-MP_ext/folding_stability/result.json +0 -374
  6. MACE-MP_ext/noncovalent_interactions/result.json +0 -0
  7. MACE-MP_ext/reactivity/result.json +0 -0
  8. MACE-MP_ext/reference_geometry_stability/result.json +0 -238
  9. MACE-MP_ext/ring_planarity/result.json +0 -0
  10. MACE-MP_ext/sampling/result.json +0 -322
  11. MACE-MP_ext/score.json +0 -16
  12. MACE-MP_ext/solvent_radial_distribution/result.json +0 -0
  13. MACE-MP_ext/tautomers/result.json +0 -0
  14. MACE-MP_ext/water_radial_distribution/result.json +0 -4016
  15. MACE-OFF_ext/bond_length_distribution/result.json +0 -0
  16. MACE-OFF_ext/conformer_selection/result.json +0 -346
  17. MACE-OFF_ext/dihedral_scan/result.json +0 -0
  18. MACE-OFF_ext/folding_stability/result.json +0 -374
  19. MACE-OFF_ext/noncovalent_interactions/result.json +0 -0
  20. MACE-OFF_ext/reactivity/result.json +0 -0
  21. MACE-OFF_ext/reference_geometry_stability/result.json +0 -238
  22. MACE-OFF_ext/ring_planarity/result.json +0 -0
  23. MACE-OFF_ext/sampling/result.json +0 -322
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  25. MACE-OFF_ext/score.json +0 -16
  26. MACE-OFF_ext/solvent_radial_distribution/result.json +0 -0
  27. MACE-OFF_ext/stability/result.json +0 -77
  28. MACE-OFF_ext/tautomers/result.json +0 -0
  29. MACE-OFF_ext/water_radial_distribution/result.json +0 -4016
  30. MACE-SPICE2_int/bond_length_distribution/result.json +0 -0
  31. MACE-SPICE2_int/folding_stability/result.json +0 -154
  32. MACE-SPICE2_int/reference_geometry_stability/result.json +0 -238
  33. MACE-SPICE2_int/ring_planarity/result.json +0 -0
  34. MACE-SPICE2_int/sampling/result.json +0 -184
  35. MACE-SPICE2_int/score.json +0 -16
  36. MACE-SPICE2_int/solvent_radial_distribution/result.json +0 -0
  37. MACE-SPICE2_int/stability/result.json +0 -77
  38. MACE-SPICE2_int/water_radial_distribution/result.json +0 -4016
  39. MACE-t1x_int/noncovalent_interactions/result.json +0 -0
  40. MACE-t1x_int/reactivity/result.json +0 -0
  41. MACE-t1x_int/score.json +0 -6
  42. MACE-t1x_int/water_radial_distribution/result.json +0 -14
  43. NequIP-SPICE2_int/bond_length_distribution/result.json +0 -0
  44. NequIP-SPICE2_int/folding_stability/result.json +0 -362
  45. NequIP-SPICE2_int/reference_geometry_stability/result.json +0 -238
  46. NequIP-SPICE2_int/ring_planarity/result.json +0 -0
  47. NequIP-SPICE2_int/sampling/result.json +0 -322
  48. NequIP-SPICE2_int/score.json +0 -16
  49. NequIP-SPICE2_int/solvent_radial_distribution/result.json +0 -0
  50. NequIP-SPICE2_int/stability/result.json +0 -77
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1900
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1911
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1914
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1920
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1930
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1931
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1932
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1933
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1934
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1936
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1937
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1938
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1959
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1960
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1961
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1962
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1963
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1930
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1931
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1932
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1933
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1934
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