HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 3.856 | 20.044 | 27.071 | 90.00 | 96.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.817 | 19.995 | 26.176 | 90.00 | 93.47 | 90.00 | -1446.855 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 3.730 | 19.584 | 26.849 | 90.00 | 96.87 | 90.00 | -153229.861 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 3.867 | 20.069 | 27.074 | 90.00 | 96.38 | 90.00 | -1444.447 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.872 | 19.696 | 26.824 | 90.00 | 93.86 | 90.00 | -1446.267 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.764 | 19.794 | 26.836 | 90.00 | 95.93 | 90.00 | -153229.554 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.976 | 19.851 | 27.045 | 90.00 | 95.41 | 90.00 | -1443.947 eV | 0.79% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.