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) | 5.049 | 16.437 | 18.437 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.088 | 16.469 | 17.726 | 90.00 | 90.00 | 90.00 | -1061.005 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 4.990 | 16.133 | 18.360 | 90.00 | 90.00 | 90.00 | -138632.458 kJ/mol | 0.57% | Download CIF |
| UMA | P212121 (19) | 5.106 | 16.545 | 18.486 | 90.00 | 90.00 | 90.00 | -1056.980 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.078 | 16.498 | 17.727 | 90.00 | 90.00 | 90.00 | -1061.012 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.974 | 16.079 | 18.263 | 90.00 | 90.00 | 90.00 | -138632.563 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.088 | 16.527 | 18.468 | 90.00 | 90.00 | 90.00 | -1056.951 eV | 0.25% | 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.