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) | 6.255 | 4.893 | 24.723 | 90.00 | 94.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.988 | 4.917 | 24.363 | 90.00 | 94.98 | 90.00 | -476.459 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 6.258 | 4.837 | 24.293 | 90.00 | 95.45 | 90.00 | -65941.907 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 6.265 | 4.908 | 24.749 | 90.00 | 94.42 | 90.00 | -475.971 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.858 | 5.084 | 24.014 | 90.00 | 96.64 | 90.00 | -476.483 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.557 | 4.328 | 25.124 | 90.00 | 90.46 | 90.00 | -65941.908 kJ/mol | 3.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.386 | 4.640 | 24.719 | 90.00 | 91.68 | 90.00 | -475.859 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.