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) | 5.030 | 12.790 | 12.010 | 90.00 | 97.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.100 | 12.947 | 10.839 | 90.00 | 96.91 | 90.00 | -485.483 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 5.120 | 12.646 | 11.856 | 90.00 | 98.04 | 90.00 | -65950.726 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 5.034 | 12.793 | 12.004 | 90.00 | 97.50 | 90.00 | -484.060 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.067 | 13.133 | 10.905 | 90.00 | 96.30 | 90.00 | -485.317 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.139 | 12.639 | 11.646 | 90.00 | 98.40 | 90.00 | -65950.716 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.025 | 12.947 | 11.587 | 90.00 | 96.69 | 90.00 | -484.030 eV | 0.88% | 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.