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) | 6.168 | 9.112 | 36.170 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.027 | 9.271 | 33.808 | 90.00 | 90.00 | 90.00 | -1368.000 eV | 1.76% | Download CIF |
| MACE-OFF | P212121 (19) | 5.851 | 9.015 | 34.901 | 90.00 | 90.00 | 90.00 | -149941.779 kJ/mol | 1.62% | Download CIF |
| UMA | P212121 (19) | 6.115 | 9.100 | 36.153 | 90.00 | 90.00 | 90.00 | -1358.697 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.075 | 9.187 | 33.726 | 90.00 | 90.00 | 90.00 | -1367.996 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.907 | 8.881 | 34.898 | 90.00 | 90.00 | 90.00 | -149941.752 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.155 | 9.086 | 36.123 | 90.00 | 90.00 | 90.00 | -1358.723 eV | 0.10% | 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.