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 (4) | 9.868 | 25.487 | 10.557 | 90.00 | 110.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.865 | 25.001 | 10.205 | 90.00 | 110.79 | 90.00 | -1699.842 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 9.757 | 25.042 | 10.413 | 90.00 | 110.61 | 90.00 | -174813.845 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21 (4) | 9.856 | 25.300 | 10.507 | 90.00 | 110.91 | 90.00 | -1695.735 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 9.854 | 25.118 | 10.098 | 90.00 | 110.33 | 90.00 | -1699.852 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.806 | 25.153 | 9.939 | 90.00 | 111.60 | 90.00 | -174814.078 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21 (4) | 9.811 | 25.252 | 10.277 | 90.00 | 109.88 | 90.00 | -1695.682 eV | 0.79% | 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.