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) | 12.192 | 6.675 | 17.297 | 90.00 | 97.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.057 | 6.367 | 16.615 | 90.00 | 95.35 | 90.00 | -879.578 eV | 1.83% | Download CIF |
| MACE-OFF | P21 (4) | 11.992 | 6.406 | 16.785 | 90.00 | 97.74 | 90.00 | -98838.778 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21 (4) | 12.190 | 6.645 | 17.238 | 90.00 | 98.10 | 90.00 | -875.834 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 12.030 | 6.424 | 16.543 | 90.00 | 95.32 | 90.00 | -879.548 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.899 | 6.455 | 16.608 | 90.00 | 97.41 | 90.00 | -98838.783 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 12.049 | 6.574 | 16.904 | 90.00 | 97.29 | 90.00 | -875.800 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.