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) | 7.791 | 8.452 | 9.977 | 90.78 | 104.07 | 93.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.899 | 8.138 | 9.789 | 86.06 | 77.29 | 88.12 | -420.659 eV | 4.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.680 | 8.306 | 9.574 | 89.58 | 76.40 | 87.82 | -50856.680 kJ/mol | 4.40% | Download CIF |
| UMA Best | P-1 (2) | 7.797 | 8.459 | 9.983 | 90.74 | 104.00 | 93.55 | -419.422 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.970 | 8.189 | 9.727 | 86.26 | 76.53 | 87.91 | -420.634 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.605 | 8.222 | 9.798 | 85.76 | 76.43 | 84.07 | -50856.673 kJ/mol | 5.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.690 | 8.261 | 10.261 | 86.73 | 76.64 | 82.13 | -419.414 eV | 5.04% | 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.