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) | 7.163 | 8.080 | 11.268 | 69.53 | 72.14 | 85.28 | - | - | Download CIF |
| MACE | P-1 (2) | 7.231 | 7.661 | 11.071 | 104.67 | 101.21 | 97.79 | -397.145 eV | 8.42% | Download CIF |
| MACE-OFF | P-1 (2) | 7.001 | 8.002 | 11.297 | 108.80 | 102.69 | 98.13 | -59378.777 kJ/mol | 8.24% | Download CIF |
| UMA Best | P-1 (2) | 7.238 | 8.187 | 11.404 | 69.09 | 72.85 | 85.45 | -394.911 eV | 0.72% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.425 | 8.143 | 10.544 | 71.39 | 73.31 | 83.63 | -396.743 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.113 | 7.878 | 10.780 | 73.94 | 72.53 | 84.89 | -59378.707 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.298 | 8.156 | 11.158 | 70.46 | 73.26 | 86.66 | -394.859 eV | 0.95% | 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.