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) | 8.333 | 18.865 | 12.581 | 90.00 | 123.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.121 | 18.593 | 12.092 | 90.00 | 121.15 | 90.00 | -1108.349 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 8.203 | 18.840 | 12.316 | 90.00 | 122.45 | 90.00 | -113651.848 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 8.315 | 18.899 | 12.387 | 90.00 | 122.77 | 90.00 | -1102.313 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.218 | 18.599 | 11.836 | 90.00 | 121.41 | 90.00 | -1108.344 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.454 | 18.474 | 10.355 | 90.00 | 98.55 | 90.00 | -113651.669 kJ/mol | 5.82% | Download CIF |
| GAFF+UMA | P21 (4) | 8.615 | 18.448 | 10.384 | 90.00 | 98.35 | 90.00 | -1101.865 eV | 6.14% | 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.