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) | 6.784 | 11.118 | 14.867 | 89.84 | 81.03 | 79.96 | - | - | Download CIF |
| MACE | P-1 (2) | 6.739 | 11.041 | 14.644 | 90.50 | 98.23 | 99.25 | -747.564 eV | 3.92% | Download CIF |
| MACE-OFF | P-1 (2) | 6.750 | 10.868 | 14.530 | 88.98 | 80.93 | 78.65 | -93358.365 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 6.786 | 11.128 | 14.876 | 89.82 | 81.02 | 79.95 | -744.956 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.789 | 10.654 | 14.810 | 95.13 | 100.16 | 95.36 | -748.132 eV | 4.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.589 | 11.022 | 14.773 | 87.98 | 80.34 | 78.47 | -93358.279 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.676 | 11.162 | 15.126 | 88.64 | 79.93 | 79.58 | -744.917 eV | 0.87% | 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.