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) | 13.374 | 7.279 | 11.782 | 90.00 | 104.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.832 | 6.785 | 11.439 | 90.00 | 100.74 | 90.00 | -726.323 eV | 2.53% | Download CIF |
| MACE-OFF | P21/c (14) | 13.156 | 6.972 | 11.628 | 90.00 | 105.14 | 90.00 | -90983.268 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 13.383 | 7.280 | 11.791 | 90.00 | 104.42 | 90.00 | -724.612 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.813 | 6.778 | 11.476 | 90.00 | 100.60 | 90.00 | -726.323 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.714 | 7.082 | 11.963 | 90.00 | 105.11 | 90.00 | -90983.203 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.842 | 7.166 | 12.167 | 90.00 | 105.05 | 90.00 | -724.514 eV | 1.53% | 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.