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 | P212121 (19) | 5.555 | 7.270 | 21.683 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.578 | 6.898 | 23.066 | 90.00 | 90.00 | 90.00 | -551.494 eV | 1.98% | Download CIF |
| MACE-OFF | P212121 (19) | 5.388 | 6.968 | 21.386 | 90.00 | 90.00 | 90.00 | -76151.077 kJ/mol | 1.42% | Download CIF |
| UMA Best | P212121 (19) | 5.572 | 7.272 | 21.850 | 90.00 | 90.00 | 90.00 | -549.310 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.587 | 7.002 | 22.056 | 90.00 | 90.00 | 90.00 | -551.303 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.472 | 6.901 | 20.909 | 90.00 | 90.00 | 90.00 | -76151.005 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.701 | 7.162 | 21.538 | 90.00 | 90.00 | 90.00 | -549.251 eV | 0.80% | 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.