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) | 8.491 | 14.796 | 9.588 | 90.00 | 94.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.215 | 14.775 | 9.634 | 90.00 | 95.11 | 90.00 | -811.950 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.431 | 14.180 | 9.363 | 90.00 | 92.49 | 90.00 | -89082.476 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.447 | 14.672 | 9.445 | 90.00 | 94.10 | 90.00 | -809.242 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.169 | 14.801 | 9.740 | 90.00 | 97.20 | 90.00 | -811.979 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.428 | 14.210 | 9.358 | 90.00 | 91.72 | 90.00 | -89082.474 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.394 | 15.455 | 9.117 | 90.00 | 95.66 | 90.00 | -808.906 eV | 1.81% | 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.