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 | P21 (4) | 11.497 | 5.538 | 11.603 | 90.00 | 117.79 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.568 | 5.450 | 11.647 | 90.00 | 117.58 | 90.00 | -470.235 eV | 0.45% | Download CIF |
| MACE-OFF | P21 (4) | 11.489 | 5.503 | 11.584 | 90.00 | 118.11 | 90.00 | -59192.245 kJ/mol | 0.18% | Download CIF |
| UMA Best | P21 (4) | 11.523 | 5.539 | 11.634 | 90.00 | 117.80 | 90.00 | -468.805 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 11.161 | 5.439 | 11.530 | 90.00 | 112.84 | 90.00 | -470.265 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.098 | 5.491 | 11.188 | 90.00 | 114.68 | 90.00 | -59192.348 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 11.286 | 5.506 | 11.406 | 90.00 | 114.08 | 90.00 | -468.809 eV | 1.03% | 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.