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) | 6.800 | 11.502 | 8.463 | 90.00 | 99.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.342 | 11.326 | 8.990 | 90.00 | 100.07 | 90.00 | -449.205 eV | 2.45% | Download CIF |
| MACE-OFF | P21 (4) | 6.748 | 11.338 | 8.358 | 90.00 | 99.65 | 90.00 | -51639.776 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21 (4) | 6.832 | 11.559 | 8.509 | 90.00 | 99.67 | 90.00 | -447.726 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 6.058 | 11.818 | 8.990 | 90.00 | 99.35 | 90.00 | -449.209 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.300 | 11.879 | 8.416 | 90.00 | 99.43 | 90.00 | -51639.753 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 6.342 | 12.364 | 8.621 | 90.00 | 99.53 | 90.00 | -447.677 eV | 2.70% | 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.