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/c (14) | 12.259 | 23.234 | 6.879 | 90.00 | 103.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.185 | 22.632 | 6.734 | 90.00 | 103.11 | 90.00 | -1306.766 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.099 | 22.909 | 6.755 | 90.00 | 103.53 | 90.00 | -139750.396 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 12.263 | 23.238 | 6.880 | 90.00 | 103.75 | 90.00 | -1300.015 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.223 | 22.484 | 6.732 | 90.00 | 103.08 | 90.00 | -1306.806 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.175 | 22.597 | 6.756 | 90.00 | 103.14 | 90.00 | -139750.358 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.314 | 22.992 | 6.853 | 90.00 | 103.17 | 90.00 | -1299.916 eV | 0.37% | 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.