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) | 8.714 | 9.820 | 12.889 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.255 | 11.356 | 12.826 | 90.00 | 90.00 | 90.00 | -687.074 eV | 5.48% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.677 | 9.968 | 13.911 | 90.00 | 90.00 | 90.00 | -105884.837 kJ/mol | 1.64% | Download CIF |
| UMA | Pbca (61) | 8.295 | 13.402 | 10.648 | 90.00 | 90.00 | 90.00 | -684.376 eV | 9.78% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.140 | 12.241 | 12.149 | 90.00 | 90.00 | 90.00 | -686.744 eV | 8.08% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.910 | 13.969 | 10.942 | 90.00 | 90.00 | 90.00 | -105886.182 kJ/mol | 13.01% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.924 | 14.372 | 11.011 | 90.00 | 90.00 | 90.00 | -684.001 eV | 13.58% | 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.