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 | P21/c (14) | 11.618 | 8.533 | 17.293 | 90.00 | 109.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.230 | 8.445 | 16.969 | 90.00 | 109.11 | 90.00 | -1061.102 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 11.429 | 8.436 | 16.990 | 90.00 | 108.71 | 90.00 | -144932.220 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 11.622 | 8.537 | 17.297 | 90.00 | 109.56 | 90.00 | -1058.031 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.309 | 8.297 | 17.324 | 90.00 | 109.74 | 90.00 | -1061.106 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.544 | 8.282 | 17.322 | 90.00 | 110.17 | 90.00 | -144932.164 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.821 | 8.269 | 17.722 | 90.00 | 111.46 | 90.00 | -1057.928 eV | 1.40% | 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.