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) | 7.523 | 13.250 | 13.905 | 85.19 | 80.59 | 75.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.033 | 13.332 | 13.811 | 82.50 | 80.61 | 77.60 | -859.240 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.410 | 13.180 | 13.462 | 84.77 | 80.48 | 74.75 | -103787.230 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 7.491 | 13.235 | 13.755 | 84.67 | 80.73 | 75.11 | -855.158 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.090 | 13.192 | 13.941 | 86.67 | 80.39 | 76.44 | -859.198 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.396 | 13.167 | 13.437 | 88.96 | 79.66 | 74.54 | -103787.212 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.468 | 13.238 | 13.705 | 88.14 | 80.83 | 74.98 | -855.135 eV | 0.71% | 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.