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) | 9.188 | 9.381 | 14.858 | 100.81 | 101.85 | 111.07 | - | - | Download CIF |
| MACE | P-1 (2) | 8.901 | 9.177 | 14.541 | 101.74 | 101.11 | 110.08 | -735.983 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 8.893 | 9.203 | 14.420 | 100.96 | 102.03 | 111.17 | -90215.811 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 9.154 | 9.349 | 14.795 | 100.84 | 101.86 | 111.07 | -732.688 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.706 | 9.293 | 14.502 | 102.20 | 99.66 | 111.49 | -735.821 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.787 | 9.279 | 14.435 | 100.98 | 102.12 | 111.19 | -90215.792 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.938 | 9.422 | 14.729 | 103.17 | 99.30 | 111.25 | -732.610 eV | 1.14% | 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.