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 | Pbcn (60) | 25.478 | 11.809 | 13.870 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 25.266 | 11.740 | 13.789 | 90.00 | 90.00 | 90.00 | -2926.707 eV | 0.33% | Download CIF |
| MACE-OFF | Pbcn (60) | 25.474 | 11.667 | 13.672 | 90.00 | 90.00 | 90.00 | -316466.978 kJ/mol | 0.44% | Download CIF |
| UMA Best | Pbcn (60) | 25.483 | 11.811 | 13.873 | 90.00 | 90.00 | 90.00 | -2914.839 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 25.105 | 11.720 | 13.746 | 90.00 | 90.00 | 90.00 | -2926.720 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 25.331 | 11.550 | 13.617 | 90.00 | 90.00 | 90.00 | -316467.171 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pbcn (60) | 25.410 | 11.995 | 13.859 | 90.00 | 90.00 | 90.00 | -2914.698 eV | 0.32% | 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.