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) | 5.123 | 6.088 | 20.855 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.168 | 6.047 | 20.680 | 90.00 | 90.00 | 90.00 | -440.291 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 5.503 | 5.859 | 16.838 | 90.00 | 90.00 | 90.00 | -61357.750 kJ/mol | 5.07% | Download CIF |
| UMA Best | P212121 (19) | 5.156 | 6.128 | 21.019 | 90.00 | 90.00 | 90.00 | -439.483 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.409 | 5.809 | 20.460 | 90.00 | 90.00 | 90.00 | -440.273 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.395 | 5.812 | 19.878 | 90.00 | 90.00 | 90.00 | -61789.643 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.224 | 6.090 | 21.155 | 90.00 | 90.00 | 90.00 | -439.393 eV | 0.57% | 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.