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) | 10.521 | 19.769 | 9.056 | 90.00 | 111.49 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.351 | 19.613 | 8.906 | 90.00 | 110.78 | 90.00 | -1130.195 eV | 0.74% | Download CIF |
| MACE-OFF | Cc (9) | 10.233 | 19.336 | 8.897 | 90.00 | 111.84 | 90.00 | -122423.335 kJ/mol | 1.15% | Download CIF |
| UMA Best | Cc (9) | 10.511 | 19.747 | 9.035 | 90.00 | 111.54 | 90.00 | -1129.368 eV | 0.08% | Download CIF |
| GAFF+MACE | Cc (9) | 10.272 | 19.822 | 8.832 | 90.00 | 110.91 | 90.00 | -1130.193 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.117 | 19.688 | 8.841 | 90.00 | 113.21 | 90.00 | -122423.337 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Cc (9) | 10.435 | 20.349 | 8.823 | 90.00 | 112.65 | 90.00 | -1129.245 eV | 1.16% | 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.