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) | 6.138 | 10.963 | 11.881 | 90.00 | 104.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.418 | 10.349 | 11.159 | 90.00 | 106.13 | 90.00 | -520.477 eV | 2.82% | Download CIF |
| MACE-OFF | P21 (4) | 6.035 | 10.619 | 11.580 | 90.00 | 104.70 | 90.00 | -51238.029 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 6.091 | 10.896 | 11.798 | 90.00 | 104.82 | 90.00 | -517.672 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 6.550 | 10.179 | 11.045 | 90.00 | 106.36 | 90.00 | -520.501 eV | 3.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.385 | 10.689 | 10.762 | 90.00 | 103.48 | 90.00 | -51238.016 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | P21 (4) | 6.315 | 11.035 | 11.124 | 90.00 | 103.82 | 90.00 | -517.650 eV | 1.75% | 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.