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) | 6.476 | 13.199 | 18.784 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.630 | 11.340 | 18.991 | 90.00 | 90.00 | 90.00 | -1039.062 eV | 2.93% | Download CIF |
| MACE-OFF | P212121 (19) | 6.382 | 12.402 | 19.037 | 90.00 | 90.00 | 90.00 | -100321.259 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 6.383 | 13.124 | 18.811 | 90.00 | 90.00 | 90.00 | -1028.675 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.636 | 11.320 | 18.972 | 90.00 | 90.00 | 90.00 | -1039.065 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.368 | 12.475 | 18.926 | 90.00 | 90.00 | 90.00 | -100321.246 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.283 | 13.284 | 18.481 | 90.00 | 90.00 | 90.00 | -1028.703 eV | 0.87% | 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.