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) | 5.842 | 19.767 | 22.925 | 90.00 | 94.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.801 | 19.265 | 22.332 | 90.00 | 94.82 | 90.00 | -1757.014 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 5.587 | 19.272 | 22.294 | 90.00 | 93.57 | 90.00 | -199823.260 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 5.842 | 19.622 | 22.799 | 90.00 | 94.34 | 90.00 | -1748.763 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.920 | 19.313 | 20.998 | 90.00 | 92.32 | 90.00 | -1757.383 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.579 | 19.257 | 22.452 | 90.00 | 94.18 | 90.00 | -199823.226 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.811 | 19.369 | 22.913 | 90.00 | 94.67 | 90.00 | -1748.784 eV | 0.46% | 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.