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) | 11.479 | 4.943 | 12.013 | 90.00 | 98.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.036 | 4.672 | 12.069 | 90.00 | 95.30 | 90.00 | -443.037 eV | 1.90% | Download CIF |
| MACE-OFF | P21 (4) | 10.917 | 4.811 | 11.786 | 90.00 | 98.14 | 90.00 | -51654.076 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21 (4) | 11.327 | 4.920 | 11.896 | 90.00 | 97.92 | 90.00 | -442.835 eV | 0.49% | Download CIF |
| GAFF+MACE | P21 (4) | 10.816 | 4.719 | 12.241 | 90.00 | 95.07 | 90.00 | -442.974 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.665 | 4.818 | 12.235 | 90.00 | 95.78 | 90.00 | -51653.976 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21 (4) | 10.989 | 4.911 | 12.451 | 90.00 | 96.54 | 90.00 | -442.692 eV | 1.58% | 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.