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) | 12.622 | 5.884 | 11.130 | 90.00 | 107.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.738 | 6.086 | 11.031 | 90.00 | 107.75 | 90.00 | -496.941 eV | 0.87% | Download CIF |
| MACE-OFF Best | P21/c (14) | 12.546 | 5.929 | 11.096 | 90.00 | 107.99 | 90.00 | -97538.782 kJ/mol | 0.30% | Download CIF |
| UMA | P21/c (14) | 12.899 | 6.021 | 11.368 | 90.00 | 108.12 | 90.00 | -497.499 eV | 1.15% | Download CIF |
| GAFF+MACE | P21 (4) | 10.999 | 6.652 | 11.748 | 90.00 | 108.11 | 90.00 | -497.135 eV | 5.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.283 | 7.687 | 11.757 | 90.00 | 104.13 | 90.00 | -97537.785 kJ/mol | 10.79% | Download CIF |
| GAFF+UMA | P21 (4) | 11.485 | 6.236 | 12.509 | 90.00 | 108.38 | 90.00 | -497.472 eV | 4.62% | 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.