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) | 5.856 | 9.218 | 31.453 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.575 | 9.203 | 31.030 | 90.00 | 90.00 | 90.00 | -1130.385 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 5.663 | 9.105 | 31.266 | 90.00 | 90.00 | 90.00 | -123014.454 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 5.857 | 9.219 | 31.458 | 90.00 | 90.00 | 90.00 | -1124.783 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.658 | 9.073 | 30.818 | 90.00 | 90.00 | 90.00 | -1130.239 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.670 | 8.980 | 31.057 | 90.00 | 90.00 | 90.00 | -123014.378 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.851 | 9.090 | 31.492 | 90.00 | 90.00 | 90.00 | -1124.609 eV | 0.27% | 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.