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) | 7.151 | 9.615 | 10.065 | 82.97 | 70.02 | 87.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.600 | 9.503 | 9.685 | 84.48 | 67.25 | 85.79 | -449.912 eV | 2.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.033 | 9.216 | 9.915 | 83.49 | 71.31 | 85.22 | -51641.300 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 7.154 | 9.629 | 10.077 | 82.99 | 70.06 | 87.19 | -450.298 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.677 | 9.114 | 9.472 | 65.99 | 71.25 | 72.65 | -450.137 eV | 8.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.192 | 9.253 | 9.747 | 83.60 | 69.31 | 82.76 | -51641.270 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.354 | 9.430 | 9.943 | 92.34 | 111.14 | 95.60 | -450.213 eV | 6.45% | 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.