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) | 7.229 | 24.799 | 8.618 | 90.00 | 107.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.190 | 24.448 | 8.512 | 90.00 | 105.97 | 90.00 | -972.819 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.276 | 24.124 | 8.386 | 90.00 | 107.85 | 90.00 | -118341.817 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 7.225 | 24.792 | 8.616 | 90.00 | 107.85 | 90.00 | -970.723 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.230 | 24.503 | 8.335 | 90.00 | 104.56 | 90.00 | -972.854 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.351 | 24.176 | 8.041 | 90.00 | 105.72 | 90.00 | -118341.812 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.301 | 24.639 | 8.215 | 90.00 | 106.05 | 90.00 | -970.676 eV | 1.22% | 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.