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) | 6.235 | 22.473 | 17.609 | 90.00 | 100.20 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 6.609 | 23.185 | 17.022 | 90.00 | 99.72 | 90.00 | -1572.893 eV | 2.12% | Download CIF |
| MACE-OFF | Cc (9) | 6.414 | 21.840 | 17.312 | 90.00 | 99.64 | 90.00 | -291576.187 kJ/mol | 1.28% | Download CIF |
| UMA Best | Cc (9) | 6.317 | 22.840 | 17.850 | 90.00 | 100.17 | 90.00 | -1564.447 eV | 0.72% | Download CIF |
| GAFF+MACE | Cc (9) | 6.630 | 23.162 | 17.011 | 90.00 | 100.05 | 90.00 | -1572.894 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.621 | 22.004 | 18.978 | 90.00 | 92.99 | 90.00 | -291576.511 kJ/mol | 3.95% | Download CIF |
| GAFF+UMA | Cc (9) | 6.139 | 22.627 | 18.497 | 90.00 | 98.63 | 90.00 | -1563.726 eV | 1.36% | 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.