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 | Cc (9) | 6.756 | 23.443 | 10.491 | 90.00 | 91.15 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 6.422 | 23.292 | 9.914 | 90.00 | 91.88 | 90.00 | -1092.794 eV | 1.92% | Download CIF |
| MACE-OFF | Cc (9) | 6.595 | 22.707 | 10.239 | 90.00 | 90.71 | 90.00 | -106363.721 kJ/mol | 1.36% | Download CIF |
| UMA Best | Cc (9) | 6.651 | 23.163 | 10.319 | 90.00 | 91.53 | 90.00 | -1090.451 eV | 0.77% | Download CIF |
| GAFF+MACE | Cc (9) | 6.354 | 23.250 | 9.966 | 90.00 | 91.82 | 90.00 | -1092.781 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.383 | 23.032 | 10.173 | 90.00 | 92.25 | 90.00 | -106363.534 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Cc (9) | 6.522 | 23.180 | 10.385 | 90.00 | 92.42 | 90.00 | -1090.315 eV | 1.05% | 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.