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) | 9.605 | 12.842 | 9.092 | 90.00 | 114.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.455 | 12.829 | 8.857 | 90.00 | 114.44 | 90.00 | -679.991 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 9.798 | 12.520 | 8.520 | 90.00 | 114.69 | 90.00 | -94922.724 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 9.612 | 12.850 | 9.096 | 90.00 | 114.43 | 90.00 | -677.421 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.032 | 12.420 | 8.189 | 90.00 | 110.12 | 90.00 | -679.996 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.138 | 12.091 | 8.241 | 90.00 | 111.41 | 90.00 | -94922.734 kJ/mol | 3.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.149 | 12.399 | 8.783 | 90.00 | 111.43 | 90.00 | -677.375 eV | 2.36% | 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.