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) | 10.264 | 13.099 | 17.528 | 90.00 | 121.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.474 | 12.592 | 17.602 | 90.00 | 123.78 | 90.00 | -1384.376 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 10.077 | 12.781 | 17.150 | 90.00 | 121.84 | 90.00 | -141718.251 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 10.278 | 12.961 | 17.461 | 90.00 | 121.46 | 90.00 | -1376.954 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.493 | 12.651 | 17.554 | 90.00 | 123.69 | 90.00 | -1384.336 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.178 | 12.732 | 17.211 | 90.00 | 122.26 | 90.00 | -141718.162 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.341 | 13.018 | 17.387 | 90.00 | 122.06 | 90.00 | -1376.904 eV | 0.43% | 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.