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 | P21 (4) | 7.858 | 7.292 | 10.518 | 90.00 | 104.66 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.707 | 7.422 | 10.370 | 90.00 | 106.41 | 90.00 | -399.357 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 7.770 | 7.121 | 10.562 | 90.00 | 104.63 | 90.00 | -44552.467 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 7.857 | 7.293 | 10.527 | 90.00 | 104.71 | 90.00 | -397.814 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.563 | 7.970 | 9.693 | 90.00 | 108.05 | 90.00 | -399.365 eV | 3.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.565 | 8.012 | 9.517 | 90.00 | 107.00 | 90.00 | -44552.153 kJ/mol | 4.07% | Download CIF |
| GAFF+UMA | P21 (4) | 7.712 | 8.050 | 9.800 | 90.00 | 107.18 | 90.00 | -397.656 eV | 3.41% | 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.