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) | 8.388 | 17.584 | 11.185 | 90.00 | 108.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.202 | 17.109 | 10.981 | 90.00 | 109.37 | 90.00 | -1033.979 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.204 | 16.768 | 10.612 | 90.00 | 107.70 | 90.00 | -118600.770 kJ/mol | 2.11% | Download CIF |
| UMA Best | P21/c (14) | 8.356 | 17.509 | 11.061 | 90.00 | 108.55 | 90.00 | -1027.126 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.041 | 17.274 | 10.903 | 90.00 | 109.83 | 90.00 | -1033.943 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.168 | 16.852 | 10.594 | 90.00 | 108.07 | 90.00 | -118600.753 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.251 | 17.466 | 10.983 | 90.00 | 109.69 | 90.00 | -1027.164 eV | 0.76% | 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.