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) | 6.270 | 10.528 | 29.910 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.915 | 10.153 | 28.704 | 90.00 | 90.00 | 90.00 | -1251.160 eV | 2.21% | Download CIF |
| MACE-OFF | P212121 (19) | 5.922 | 10.738 | 28.001 | 90.00 | 90.00 | 90.00 | -127170.029 kJ/mol | 2.32% | Download CIF |
| UMA Best | P212121 (19) | 6.266 | 10.528 | 29.889 | 90.00 | 90.00 | 90.00 | -1245.648 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.910 | 10.001 | 29.285 | 90.00 | 90.00 | 90.00 | -1250.598 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.053 | 10.292 | 29.199 | 90.00 | 90.00 | 90.00 | -127169.063 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.173 | 10.455 | 30.084 | 90.00 | 90.00 | 90.00 | -1245.155 eV | 0.47% | 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.