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 | P-1 (2) | 8.170 | 8.514 | 12.430 | 87.77 | 85.35 | 61.33 | - | - | Download CIF |
| MACE | C2/c (15) | 8.397 | 15.051 | 11.759 | 90.00 | 95.39 | 90.00 | -1007.061 eV | 17.95% | Download CIF |
| MACE-OFF | C2/c (15) | 7.881 | 15.334 | 11.204 | 90.00 | 90.30 | 90.00 | -126982.459 kJ/mol | 18.90% | Download CIF |
| UMA | C2/c (15) | 8.155 | 14.945 | 12.335 | 90.00 | 94.46 | 90.00 | -1001.906 eV | 16.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.326 | 8.610 | 11.833 | 87.30 | 84.73 | 61.16 | -503.518 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.943 | 8.376 | 11.980 | 88.65 | 86.55 | 62.21 | -63992.791 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 8.178 | 8.506 | 12.146 | 88.21 | 85.83 | 61.41 | -500.965 eV | 0.51% | 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.