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 | Aea2 (41) | 24.962 | 16.401 | 9.412 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 23.370 | 16.307 | 9.400 | 90.00 | 90.00 | 90.00 | -2422.272 eV | 1.18% | Download CIF |
| MACE-OFF | Aea2 (41) | 24.271 | 16.151 | 9.462 | 90.00 | 90.00 | 90.00 | -408604.673 kJ/mol | 0.81% | Download CIF |
| UMA Best | Aea2 (41) | 24.973 | 16.413 | 9.422 | 90.00 | 90.00 | 90.00 | -2414.161 eV | 0.04% | Download CIF |
| GAFF+MACE | Aea2 (41) | 23.594 | 16.190 | 9.393 | 90.00 | 90.00 | 90.00 | -2422.292 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 24.402 | 16.019 | 9.472 | 90.00 | 90.00 | 90.00 | -408604.667 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Aea2 (41) | 25.101 | 16.569 | 9.292 | 90.00 | 90.00 | 90.00 | -2413.777 eV | 0.48% | 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.