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) | 16.259 | 12.049 | 9.558 | 90.00 | 111.76 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.522 | 11.871 | 9.311 | 90.00 | 111.11 | 90.00 | -1127.174 eV | 1.49% | Download CIF |
| MACE-OFF | Cc (9) | 15.873 | 11.617 | 9.519 | 90.00 | 112.50 | 90.00 | -120304.808 kJ/mol | 1.13% | Download CIF |
| UMA Best | Cc (9) | 16.188 | 12.078 | 9.493 | 90.00 | 111.75 | 90.00 | -1121.115 eV | 0.23% | Download CIF |
| GAFF+MACE | Cc (9) | 14.388 | 11.958 | 8.971 | 90.00 | 103.44 | 90.00 | -1127.282 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.816 | 11.988 | 8.959 | 90.00 | 102.07 | 90.00 | -120305.172 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | Cc (9) | 15.278 | 12.109 | 9.200 | 90.00 | 104.41 | 90.00 | -1121.111 eV | 2.39% | 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.