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) | 5.968 | 12.031 | 25.892 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.709 | 11.967 | 25.301 | 90.00 | 90.00 | 90.00 | -1220.927 eV | 1.19% | Download CIF |
| MACE-OFF | P212121 (19) | 5.897 | 11.835 | 25.396 | 90.00 | 90.00 | 90.00 | -120702.140 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 5.909 | 11.993 | 25.745 | 90.00 | 90.00 | 90.00 | -1216.592 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.767 | 11.947 | 25.045 | 90.00 | 90.00 | 90.00 | -1220.847 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.904 | 11.867 | 24.808 | 90.00 | 90.00 | 90.00 | -120702.199 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.882 | 12.002 | 25.795 | 90.00 | 90.00 | 90.00 | -1216.553 eV | 0.34% | 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.