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) | 3.831 | 14.633 | 23.522 | 90.00 | 90.85 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 3.764 | 14.125 | 24.388 | 90.00 | 91.62 | 90.00 | -919.876 eV | 1.56% | Download CIF |
| MACE-OFF | Cc (9) | 3.776 | 14.324 | 23.232 | 90.00 | 91.99 | 90.00 | -109601.657 kJ/mol | 0.90% | Download CIF |
| UMA Best | Cc (9) | 3.865 | 14.577 | 23.517 | 90.00 | 91.21 | 90.00 | -917.330 eV | 0.25% | Download CIF |
| GAFF+MACE | Cc (9) | 3.796 | 13.997 | 24.513 | 90.00 | 91.74 | 90.00 | -919.956 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.835 | 14.208 | 22.933 | 90.00 | 92.95 | 90.00 | -109601.663 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Cc (9) | 3.896 | 14.597 | 23.715 | 90.00 | 91.95 | 90.00 | -917.287 eV | 0.56% | 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.