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) | 6.113 | 10.528 | 22.213 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.914 | 10.150 | 21.790 | 90.00 | 90.00 | 90.00 | -926.375 eV | 1.46% | Download CIF |
| MACE-OFF | P212121 (19) | 6.106 | 10.124 | 22.011 | 90.00 | 90.00 | 90.00 | -116080.236 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 6.115 | 10.532 | 22.222 | 90.00 | 90.00 | 90.00 | -920.906 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.908 | 10.176 | 21.773 | 90.00 | 90.00 | 90.00 | -926.366 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.079 | 10.173 | 22.075 | 90.00 | 90.00 | 90.00 | -116080.179 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.066 | 10.641 | 22.155 | 90.00 | 90.00 | 90.00 | -920.859 eV | 0.35% | 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.