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) | 6.730 | 11.994 | 26.258 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.714 | 11.732 | 25.180 | 90.00 | 90.00 | 90.00 | -1438.205 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 6.550 | 11.859 | 25.454 | 90.00 | 90.00 | 90.00 | -154226.649 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 6.732 | 11.998 | 26.263 | 90.00 | 90.00 | 90.00 | -1427.486 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.724 | 11.839 | 25.611 | 90.00 | 90.00 | 90.00 | -1438.298 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.502 | 12.289 | 25.047 | 90.00 | 90.00 | 90.00 | -154226.443 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.683 | 12.306 | 25.876 | 90.00 | 90.00 | 90.00 | -1427.261 eV | 0.79% | 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.