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) | 12.996 | 13.043 | 15.177 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.994 | 15.260 | 13.020 | 90.00 | 90.00 | 90.00 | -1457.731 eV | 5.20% | Download CIF |
| MACE-OFF | Pbca (61) | 12.688 | 15.161 | 13.190 | 90.00 | 90.00 | 90.00 | -318383.307 kJ/mol | 5.28% | Download CIF |
| UMA Best | Pbca (61) | 13.234 | 13.255 | 15.425 | 90.00 | 90.00 | 90.00 | -1447.915 eV | 0.85% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.737 | 15.362 | 13.164 | 90.00 | 90.00 | 90.00 | -1457.072 eV | 5.51% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.677 | 15.155 | 13.167 | 90.00 | 90.00 | 90.00 | -318383.338 kJ/mol | 5.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.236 | 15.435 | 13.274 | 90.00 | 90.00 | 90.00 | -1447.724 eV | 5.45% | 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.