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 | P21/c (14) | 12.860 | 7.495 | 16.734 | 90.00 | 94.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.380 | 7.190 | 16.581 | 90.00 | 93.42 | 90.00 | -1083.727 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.152 | 7.341 | 16.478 | 90.00 | 94.03 | 90.00 | -124632.682 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 12.764 | 7.400 | 16.739 | 90.00 | 94.52 | 90.00 | -1078.784 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.374 | 7.199 | 16.587 | 90.00 | 93.31 | 90.00 | -1083.711 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.094 | 7.365 | 16.470 | 90.00 | 94.52 | 90.00 | -124632.669 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.645 | 7.411 | 16.704 | 90.00 | 93.74 | 90.00 | -1078.819 eV | 0.56% | 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.