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) | 8.664 | 11.945 | 14.331 | 100.53 | 90.92 | 95.64 | - | - | Download CIF |
| MACE | P-1 (2) | 8.956 | 11.817 | 14.144 | 79.59 | 89.09 | 83.22 | -986.278 eV | 4.21% | Download CIF |
| MACE-OFF | P-1 (2) | 8.479 | 11.915 | 14.174 | 101.03 | 91.78 | 94.69 | -116169.844 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 8.696 | 11.984 | 14.368 | 100.51 | 90.82 | 95.71 | -983.640 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.450 | 11.979 | 14.875 | 80.09 | 85.90 | 83.51 | -986.252 eV | 4.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.903 | 12.376 | 14.573 | 98.92 | 91.59 | 93.65 | -116169.811 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.008 | 12.446 | 15.264 | 81.37 | 87.76 | 86.28 | -983.401 eV | 5.98% | 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.