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) | 9.623 | 13.355 | 16.794 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.245 | 13.267 | 16.582 | 90.00 | 90.00 | 90.00 | -1387.504 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 9.330 | 12.874 | 16.621 | 90.00 | 90.00 | 90.00 | -157994.977 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 9.626 | 13.358 | 16.801 | 90.00 | 90.00 | 90.00 | -1382.107 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.379 | 13.167 | 16.434 | 90.00 | 90.00 | 90.00 | -1387.097 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.349 | 12.911 | 16.497 | 90.00 | 90.00 | 90.00 | -157994.895 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.609 | 13.147 | 16.577 | 90.00 | 90.00 | 90.00 | -1382.070 eV | 0.50% | 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.