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 (4) | 5.670 | 14.485 | 12.929 | 90.00 | 99.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.555 | 14.284 | 12.691 | 90.00 | 99.11 | 90.00 | -678.202 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 5.459 | 14.387 | 12.816 | 90.00 | 99.63 | 90.00 | -68858.413 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21 (4) | 5.672 | 14.493 | 12.937 | 90.00 | 99.71 | 90.00 | -675.774 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.602 | 14.205 | 12.543 | 90.00 | 99.99 | 90.00 | -678.181 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.566 | 14.620 | 12.246 | 90.00 | 101.78 | 90.00 | -68858.416 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 5.731 | 14.712 | 12.328 | 90.00 | 102.20 | 90.00 | -675.724 eV | 1.45% | 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.