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) | 5.150 | 15.545 | 11.839 | 90.00 | 90.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.977 | 14.955 | 11.505 | 90.00 | 90.63 | 90.00 | -623.430 eV | 1.67% | Download CIF |
| MACE-OFF | P21 (4) | 4.887 | 14.484 | 12.128 | 90.00 | 93.12 | 90.00 | -94350.126 kJ/mol | 2.62% | Download CIF |
| UMA Best | P21 (4) | 5.129 | 15.523 | 11.860 | 90.00 | 90.38 | 90.00 | -620.806 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 4.996 | 14.946 | 11.474 | 90.00 | 90.31 | 90.00 | -624.254 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.040 | 15.315 | 11.559 | 90.00 | 90.40 | 90.00 | -95101.465 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21 (4) | 5.084 | 15.595 | 11.918 | 90.00 | 90.74 | 90.00 | -620.629 eV | 0.38% | 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.