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 | P-1 (2) | 7.684 | 7.715 | 9.526 | 82.81 | 78.57 | 75.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.549 | 8.113 | 8.793 | 75.98 | 82.09 | 75.47 | -349.122 eV | 3.41% | Download CIF |
| MACE-OFF | P-1 (2) | 7.398 | 7.656 | 9.580 | 77.13 | 80.21 | 72.91 | -46378.373 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 7.688 | 7.723 | 9.538 | 82.86 | 78.57 | 75.58 | -347.916 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.460 | 7.883 | 8.779 | 80.80 | 77.06 | 85.70 | -349.138 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.597 | 7.884 | 8.844 | 80.47 | 77.18 | 85.54 | -46378.127 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.644 | 7.954 | 8.995 | 80.90 | 78.13 | 85.90 | -347.812 eV | 2.70% | 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.