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) | 8.290 | 20.710 | 7.576 | 90.00 | 105.95 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.888 | 20.081 | 7.653 | 90.00 | 103.40 | 90.00 | -820.265 eV | 1.72% | Download CIF |
| MACE-OFF | Cc (9) | 8.344 | 20.420 | 7.368 | 90.00 | 106.17 | 90.00 | -119305.920 kJ/mol | 0.82% | Download CIF |
| UMA Best | Cc (9) | 8.345 | 20.773 | 7.645 | 90.00 | 105.92 | 90.00 | -818.267 eV | 0.32% | Download CIF |
| GAFF+MACE | Cc (9) | 8.622 | 20.323 | 7.438 | 90.00 | 114.04 | 90.00 | -819.828 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.376 | 20.742 | 7.371 | 90.00 | 109.98 | 90.00 | -119305.843 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Cc (9) | 8.731 | 21.416 | 7.658 | 90.00 | 113.61 | 90.00 | -817.943 eV | 2.34% | 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.