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 | C2/c (15) | 11.148 | 9.589 | 20.301 | 90.00 | 92.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.733 | 11.160 | 18.744 | 90.00 | 94.06 | 90.00 | -1464.773 eV | 5.04% | Download CIF |
| MACE-OFF Best | C2/c (15) | 10.886 | 9.705 | 20.182 | 90.00 | 90.89 | 90.00 | -156978.371 kJ/mol | 0.83% | Download CIF |
| UMA | C2/c (15) | 11.436 | 10.034 | 20.639 | 90.00 | 92.54 | 90.00 | -1461.728 eV | 1.50% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.555 | 8.543 | 22.392 | 90.00 | 100.62 | 90.00 | -1464.889 eV | 6.40% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.781 | 8.200 | 22.259 | 90.00 | 97.78 | 90.00 | -156980.636 kJ/mol | 5.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.350 | 8.591 | 22.215 | 90.00 | 98.74 | 90.00 | -1462.904 eV | 5.69% | 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.