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) | 6.860 | 7.744 | 13.113 | 80.90 | 81.97 | 68.29 | - | - | Download CIF |
| MACE | P-1 (2) | 6.636 | 7.638 | 12.775 | 82.28 | 82.87 | 68.15 | -395.654 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 6.697 | 7.177 | 13.081 | 83.38 | 81.77 | 71.64 | -48792.616 kJ/mol | 2.22% | Download CIF |
| UMA Best | P-1 (2) | 6.868 | 7.750 | 13.132 | 80.91 | 82.00 | 68.28 | -394.070 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.593 | 7.825 | 12.588 | 82.62 | 85.04 | 65.55 | -395.676 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.711 | 7.198 | 13.035 | 83.29 | 81.98 | 71.43 | -48792.608 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.956 | 7.943 | 12.819 | 80.81 | 83.63 | 66.74 | -394.016 eV | 1.34% | 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.