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) | 5.714 | 8.454 | 30.165 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.420 | 8.316 | 28.901 | 90.00 | 90.00 | 90.00 | -963.999 eV | 1.83% | Download CIF |
| MACE-OFF | P212121 (19) | 5.448 | 8.198 | 29.602 | 90.00 | 90.00 | 90.00 | -102237.206 kJ/mol | 1.59% | Download CIF |
| UMA Best | P212121 (19) | 5.623 | 8.439 | 30.184 | 90.00 | 90.00 | 90.00 | -960.198 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.487 | 8.265 | 28.560 | 90.00 | 90.00 | 90.00 | -964.035 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.486 | 8.195 | 29.572 | 90.00 | 90.00 | 90.00 | -102237.166 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.615 | 8.408 | 29.988 | 90.00 | 90.00 | 90.00 | -960.161 eV | 0.48% | 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.