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) | 5.610 | 11.996 | 23.079 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.158 | 12.615 | 22.549 | 90.00 | 90.00 | 90.00 | -1013.792 eV | 2.59% | Download CIF |
| MACE-OFF | P212121 (19) | 5.404 | 11.880 | 22.739 | 90.00 | 90.00 | 90.00 | -106364.540 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 5.612 | 12.000 | 23.090 | 90.00 | 90.00 | 90.00 | -1009.582 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.158 | 12.626 | 22.517 | 90.00 | 90.00 | 90.00 | -1013.798 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.396 | 11.941 | 22.665 | 90.00 | 90.00 | 90.00 | -106364.540 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.508 | 12.123 | 22.791 | 90.00 | 90.00 | 90.00 | -1009.570 eV | 0.69% | 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.