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) | 10.046 | 10.586 | 11.018 | 108.11 | 93.78 | 96.18 | - | - | Download CIF |
| MACE | P-1 (2) | 9.791 | 10.402 | 11.013 | 106.40 | 93.87 | 98.14 | -749.766 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 9.663 | 10.284 | 10.821 | 109.12 | 92.05 | 95.28 | -80029.720 kJ/mol | 1.74% | Download CIF |
| UMA Best | P-1 (2) | 9.998 | 10.567 | 11.003 | 108.24 | 93.80 | 96.06 | -745.745 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.581 | 10.555 | 11.001 | 105.60 | 95.04 | 98.57 | -749.776 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.552 | 10.373 | 10.798 | 108.74 | 92.06 | 95.46 | -80029.728 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.746 | 10.781 | 10.951 | 107.86 | 94.45 | 96.28 | -745.717 eV | 1.00% | 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.