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) | 8.741 | 9.604 | 12.166 | 72.30 | 87.37 | 72.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.818 | 9.572 | 12.226 | 73.63 | 85.93 | 73.75 | -660.990 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.632 | 9.491 | 12.004 | 71.63 | 88.09 | 73.38 | -70519.046 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 8.760 | 9.622 | 12.188 | 72.34 | 87.43 | 72.98 | -658.628 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.940 | 8.993 | 12.533 | 77.07 | 82.46 | 74.96 | -661.067 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.647 | 9.539 | 11.785 | 73.08 | 89.21 | 75.21 | -70519.038 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.787 | 9.493 | 12.144 | 74.37 | 87.25 | 75.13 | -658.508 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.