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 | P1 (1) | 4.972 | 13.595 | 14.056 | 117.30 | 90.01 | 90.03 | - | - | Download CIF |
| MACE | P1 (1) | 5.054 | 13.481 | 13.612 | 64.07 | 89.56 | 89.85 | -609.477 eV | 5.93% | Download CIF |
| MACE-OFF | P1 (1) | 4.971 | 13.295 | 13.763 | 62.76 | 89.52 | 89.71 | -56437.051 kJ/mol | 5.84% | Download CIF |
| UMA Best | P1 (1) | 5.052 | 13.579 | 14.035 | 116.53 | 90.17 | 90.22 | -605.806 eV | 0.41% | Download CIF |
| GAFF+MACE | P1 (1) | 5.173 | 13.347 | 13.522 | 63.82 | 88.94 | 89.92 | -609.439 eV | 6.67% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.066 | 13.185 | 13.564 | 117.40 | 90.18 | 90.15 | -56437.155 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P1 (1) | 5.092 | 13.497 | 14.024 | 116.73 | 90.30 | 90.05 | -605.785 eV | 0.64% | 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.