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) | 8.178 | 14.625 | 27.203 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.106 | 14.521 | 27.085 | 90.00 | 90.00 | 90.00 | -2136.422 eV | 0.34% | Download CIF |
| MACE-OFF | Pbca (61) | 8.154 | 14.512 | 26.712 | 90.00 | 90.00 | 90.00 | -247283.094 kJ/mol | 0.48% | Download CIF |
| UMA Best | Pbca (61) | 8.202 | 14.671 | 27.369 | 90.00 | 90.00 | 90.00 | -2129.975 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.138 | 14.435 | 27.148 | 90.00 | 90.00 | 90.00 | -2136.321 eV | 0.33% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.210 | 14.403 | 26.736 | 90.00 | 90.00 | 90.00 | -247282.880 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.240 | 14.570 | 27.511 | 90.00 | 90.00 | 90.00 | -2129.856 eV | 0.38% | 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.