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) | 7.490 | 9.101 | 21.015 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.462 | 9.478 | 19.420 | 90.00 | 90.00 | 90.00 | -943.987 eV | 2.02% | Download CIF |
| MACE-OFF | P212121 (19) | 7.097 | 8.906 | 20.956 | 90.00 | 90.00 | 90.00 | -87293.196 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 7.491 | 9.107 | 21.032 | 90.00 | 90.00 | 90.00 | -940.291 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.504 | 9.418 | 19.152 | 90.00 | 90.00 | 90.00 | -943.656 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.207 | 9.453 | 19.423 | 90.00 | 90.00 | 90.00 | -87292.920 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.490 | 9.493 | 19.503 | 90.00 | 90.00 | 90.00 | -940.201 eV | 1.92% | 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.