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) | 13.672 | 8.451 | 12.293 | 90.00 | 98.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.677 | 8.387 | 11.974 | 90.00 | 97.13 | 90.00 | -1054.492 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 13.466 | 8.142 | 12.058 | 90.00 | 98.16 | 90.00 | -98023.464 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 13.682 | 8.456 | 12.300 | 90.00 | 98.43 | 90.00 | -1052.757 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.639 | 8.282 | 12.117 | 90.00 | 97.13 | 90.00 | -1054.438 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.557 | 8.171 | 12.081 | 90.00 | 97.83 | 90.00 | -98023.364 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.652 | 8.447 | 12.389 | 90.00 | 98.15 | 90.00 | -1052.732 eV | 0.19% | 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.