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 | P-1 (2) | 7.225 | 8.222 | 8.647 | 74.21 | 75.65 | 67.96 | - | - | Download CIF |
| MACE | P-1 (2) | 7.026 | 7.929 | 8.453 | 73.67 | 77.10 | 64.65 | -299.747 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 7.074 | 8.137 | 8.335 | 75.30 | 74.60 | 67.53 | -38340.076 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 7.132 | 8.206 | 8.602 | 74.42 | 75.94 | 67.79 | -297.982 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.935 | 7.809 | 8.466 | 75.87 | 78.55 | 65.66 | -299.808 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.528 | 8.194 | 8.634 | 90.30 | 115.41 | 115.17 | -38339.947 kJ/mol | 10.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.749 | 8.344 | 8.686 | 88.98 | 65.03 | 63.21 | -297.791 eV | 4.32% | 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.