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) | 13.540 | 23.448 | 7.327 | 90.00 | 91.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.160 | 24.249 | 7.567 | 90.00 | 90.72 | 90.00 | -1590.080 eV | 1.62% | Download CIF |
| MACE-OFF Best | P21/c (14) | 13.416 | 23.466 | 7.192 | 90.00 | 90.86 | 90.00 | -197795.251 kJ/mol | 0.49% | Download CIF |
| UMA | P21/c (14) | 13.570 | 23.550 | 7.488 | 90.00 | 91.54 | 90.00 | -1584.238 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.070 | 24.480 | 7.575 | 90.00 | 91.47 | 90.00 | -1589.806 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.009 | 24.583 | 7.178 | 90.00 | 91.05 | 90.00 | -197794.894 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.229 | 24.534 | 7.581 | 90.00 | 91.89 | 90.00 | -1583.992 eV | 1.81% | 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.