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 | P212121 (19) | 16.085 | 16.362 | 21.848 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 15.872 | 16.089 | 21.472 | 90.00 | 90.00 | 90.00 | -3594.385 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 15.811 | 16.214 | 21.598 | 90.00 | 90.00 | 90.00 | -435579.202 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 16.083 | 16.360 | 21.845 | 90.00 | 90.00 | 90.00 | -3579.750 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 15.881 | 16.077 | 21.433 | 90.00 | 90.00 | 90.00 | -3594.411 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 15.787 | 16.109 | 21.446 | 90.00 | 90.00 | 90.00 | -435579.286 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 16.047 | 16.328 | 21.774 | 90.00 | 90.00 | 90.00 | -3579.542 eV | 0.13% | 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.