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) | 5.253 | 15.621 | 19.941 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.156 | 15.497 | 19.431 | 90.00 | 90.00 | 90.00 | -1107.144 eV | 0.87% | Download CIF |
| MACE-OFF | P212121 (19) | 5.198 | 14.856 | 19.671 | 90.00 | 90.00 | 90.00 | -130537.583 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 5.226 | 15.554 | 19.880 | 90.00 | 90.00 | 90.00 | -1102.336 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.257 | 15.431 | 19.186 | 90.00 | 90.00 | 90.00 | -1107.155 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.198 | 14.891 | 19.323 | 90.00 | 90.00 | 90.00 | -130537.686 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.305 | 15.206 | 19.621 | 90.00 | 90.00 | 90.00 | -1102.389 eV | 0.88% | 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.