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) | 8.025 | 9.490 | 8.960 | 90.00 | 91.57 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.808 | 9.324 | 8.624 | 90.00 | 90.75 | 90.00 | -415.412 eV | 1.44% | Download CIF |
| MACE-OFF Best | Cc (9) | 8.033 | 9.512 | 8.985 | 90.00 | 91.43 | 90.00 | -55921.444 kJ/mol | 0.12% | Download CIF |
| UMA | Cc (9) | 8.047 | 9.529 | 8.921 | 90.00 | 91.66 | 90.00 | -413.621 eV | 0.20% | Download CIF |
| GAFF+MACE | Cc (9) | 7.328 | 9.156 | 8.558 | 90.00 | 92.00 | 90.00 | -415.407 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.273 | 8.858 | 8.493 | 90.00 | 95.18 | 90.00 | -55920.751 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | Cc (9) | 9.016 | 9.799 | 7.763 | 90.00 | 96.08 | 90.00 | -412.881 eV | 5.24% | 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.