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) | 7.775 | 11.408 | 20.476 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.525 | 11.368 | 20.593 | 90.00 | 90.00 | 90.00 | -1246.820 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 7.689 | 11.281 | 20.193 | 90.00 | 90.00 | 90.00 | -125085.983 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 7.776 | 11.410 | 20.482 | 90.00 | 90.00 | 90.00 | -1241.588 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.450 | 11.444 | 20.680 | 90.00 | 90.00 | 90.00 | -1246.807 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.621 | 11.288 | 20.146 | 90.00 | 90.00 | 90.00 | -125085.987 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.535 | 11.617 | 20.710 | 90.00 | 90.00 | 90.00 | -1241.469 eV | 1.01% | 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.