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 | P21 (4) | 12.296 | 12.297 | 13.633 | 90.00 | 110.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.875 | 12.252 | 14.309 | 90.00 | 113.12 | 90.00 | -1289.076 eV | 1.71% | Download CIF |
| MACE-OFF | P21 (4) | 11.900 | 12.059 | 13.082 | 90.00 | 109.99 | 90.00 | -143785.801 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21 (4) | 12.215 | 12.245 | 13.350 | 90.00 | 110.32 | 90.00 | -1283.470 eV | 0.53% | Download CIF |
| GAFF+MACE | P21 (4) | 11.870 | 12.258 | 14.326 | 90.00 | 113.21 | 90.00 | -1289.079 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.878 | 12.093 | 13.025 | 90.00 | 110.03 | 90.00 | -143785.814 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21 (4) | 12.188 | 12.281 | 13.320 | 90.00 | 110.40 | 90.00 | -1283.468 eV | 0.56% | 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.