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 | P212121 (19) | 7.260 | 13.435 | 21.929 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.807 | 13.224 | 21.288 | 90.00 | 90.00 | 90.00 | -1447.116 eV | 1.79% | Download CIF |
| MACE-OFF | P212121 (19) | 7.262 | 13.231 | 21.418 | 90.00 | 90.00 | 90.00 | -163372.185 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 7.262 | 13.437 | 21.933 | 90.00 | 90.00 | 90.00 | -1433.561 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.850 | 13.068 | 21.451 | 90.00 | 90.00 | 90.00 | -1447.015 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.289 | 13.148 | 21.800 | 90.00 | 90.00 | 90.00 | -163371.877 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.324 | 13.267 | 22.040 | 90.00 | 90.00 | 90.00 | -1433.427 eV | 0.44% | 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.