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) | 7.420 | 12.639 | 7.916 | 90.00 | 104.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.381 | 12.560 | 7.876 | 90.00 | 105.83 | 90.00 | -501.552 eV | 0.41% | Download CIF |
| MACE-OFF | P21 (4) | 7.401 | 12.602 | 7.896 | 90.00 | 104.35 | 90.00 | -59236.297 kJ/mol | 0.14% | Download CIF |
| UMA Best | P21 (4) | 7.442 | 12.662 | 7.932 | 90.00 | 104.48 | 90.00 | -499.773 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 7.447 | 12.332 | 8.124 | 90.00 | 109.00 | 90.00 | -501.553 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.416 | 12.308 | 7.990 | 90.00 | 105.75 | 90.00 | -59236.266 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21 (4) | 7.571 | 12.383 | 8.161 | 90.00 | 107.51 | 90.00 | -499.722 eV | 1.48% | 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.