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 | P212121 (19) | 6.992 | 12.103 | 24.966 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.960 | 11.966 | 24.146 | 90.00 | 90.00 | 90.00 | -1358.789 eV | 0.81% | Download CIF |
| MACE-OFF | P212121 (19) | 7.201 | 11.461 | 23.619 | 90.00 | 90.00 | 90.00 | -159728.055 kJ/mol | 2.28% | Download CIF |
| UMA Best | P212121 (19) | 6.992 | 12.096 | 24.954 | 90.00 | 90.00 | 90.00 | -1352.906 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.194 | 11.875 | 23.087 | 90.00 | 90.00 | 90.00 | -1359.081 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.839 | 11.499 | 21.838 | 90.00 | 90.00 | 90.00 | -159727.780 kJ/mol | 4.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.809 | 11.853 | 22.053 | 90.00 | 90.00 | 90.00 | -1352.491 eV | 4.24% | 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.