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) | 6.416 | 8.040 | 9.234 | 73.51 | 79.67 | 71.26 | - | - | Download CIF |
| MACE | P1 (1) | 6.173 | 8.051 | 9.223 | 72.64 | 77.90 | 72.03 | -285.501 eV | 0.99% | Download CIF |
| MACE-OFF | P1 (1) | 6.263 | 7.893 | 9.010 | 73.68 | 79.17 | 71.08 | -35828.178 kJ/mol | 1.18% | Download CIF |
| UMA Best | P1 (1) | 6.421 | 8.047 | 9.245 | 73.55 | 79.65 | 71.23 | -284.602 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 5.942 | 8.214 | 9.376 | 71.59 | 77.67 | 72.24 | -285.514 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.128 | 7.992 | 9.043 | 72.75 | 78.49 | 70.65 | -35828.178 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P1 (1) | 6.185 | 8.351 | 9.366 | 70.86 | 78.24 | 71.79 | -284.557 eV | 1.91% | 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.