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 | Pbca (61) | 11.538 | 14.367 | 20.920 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.554 | 14.362 | 20.881 | 90.00 | 90.00 | 90.00 | -2304.427 eV | 0.06% | Download CIF |
| MACE-OFF | Pbca (61) | 11.120 | 13.906 | 20.536 | 90.00 | 90.00 | 90.00 | -232486.878 kJ/mol | 1.44% | Download CIF |
| UMA Best | Pbca (61) | 11.541 | 14.368 | 20.926 | 90.00 | 90.00 | 90.00 | -2298.041 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.010 | 14.143 | 20.465 | 90.00 | 90.00 | 90.00 | -2303.614 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.287 | 14.447 | 20.325 | 90.00 | 90.00 | 90.00 | -232485.409 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.599 | 14.591 | 20.665 | 90.00 | 90.00 | 90.00 | -2297.698 eV | 0.55% | 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.