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) | 7.516 | 20.151 | 8.532 | 90.00 | 105.95 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.343 | 20.616 | 8.307 | 90.00 | 108.83 | 90.00 | -813.494 eV | 1.47% | Download CIF |
| MACE-OFF | Cc (9) | 7.168 | 19.916 | 8.561 | 90.00 | 103.94 | 90.00 | -96733.651 kJ/mol | 1.21% | Download CIF |
| UMA Best | Cc (9) | 7.374 | 20.129 | 8.560 | 90.00 | 106.18 | 90.00 | -813.978 eV | 0.41% | Download CIF |
| GAFF+MACE | Cc (9) | 7.344 | 20.631 | 8.247 | 90.00 | 107.50 | 90.00 | -813.463 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 7.340 | 20.292 | 8.369 | 90.00 | 102.16 | 90.00 | -96733.455 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Cc (9) | 7.421 | 20.380 | 8.436 | 90.00 | 104.49 | 90.00 | -813.845 eV | 0.72% | 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.