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) | 5.830 | 9.556 | 31.119 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.853 | 9.338 | 30.092 | 90.00 | 90.00 | 90.00 | -1157.653 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.784 | 9.377 | 30.789 | 90.00 | 90.00 | 90.00 | -153218.704 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 5.881 | 9.610 | 31.156 | 90.00 | 90.00 | 90.00 | -1150.522 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.869 | 9.382 | 30.006 | 90.00 | 90.00 | 90.00 | -1157.636 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.776 | 9.413 | 30.477 | 90.00 | 90.00 | 90.00 | -153218.678 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.893 | 9.761 | 30.965 | 90.00 | 90.00 | 90.00 | -1150.390 eV | 0.62% | 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.