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) | 3.631 | 20.432 | 11.142 | 90.00 | 91.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.626 | 20.809 | 11.296 | 90.00 | 91.52 | 90.00 | -527.752 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 3.950 | 20.767 | 10.190 | 90.00 | 90.51 | 90.00 | -80503.634 kJ/mol | 3.28% | Download CIF |
| UMA Best | P21/c (14) | 3.709 | 20.514 | 11.207 | 90.00 | 92.08 | 90.00 | -520.925 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.667 | 20.550 | 11.905 | 90.00 | 106.39 | 90.00 | -526.812 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.030 | 23.914 | 9.042 | 90.00 | 97.15 | 90.00 | -80503.173 kJ/mol | 8.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.812 | 20.042 | 11.547 | 90.00 | 98.20 | 90.00 | -520.580 eV | 2.35% | 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.