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 | P21212 (18) | 11.305 | 26.659 | 6.233 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 11.245 | 26.425 | 6.213 | 90.00 | 90.00 | 90.00 | -1320.391 eV | 0.29% | Download CIF |
| MACE-OFF | P21212 (18) | 11.166 | 25.877 | 6.134 | 90.00 | 90.00 | 90.00 | -141629.507 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21212 (18) | 11.309 | 26.669 | 6.235 | 90.00 | 90.00 | 90.00 | -1312.685 eV | 0.02% | Download CIF |
| GAFF+MACE | P21212 (18) | 11.127 | 26.189 | 6.220 | 90.00 | 90.00 | 90.00 | -1320.389 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 10.939 | 26.941 | 6.138 | 90.00 | 90.00 | 90.00 | -141629.190 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21212 (18) | 11.147 | 27.276 | 6.218 | 90.00 | 90.00 | 90.00 | -1312.468 eV | 0.66% | 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.