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) | 8.200 | 10.234 | 13.433 | 103.11 | 105.14 | 94.99 | - | - | Download CIF |
| MACE | P-1 (2) | 7.927 | 10.235 | 12.680 | 74.33 | 73.68 | 83.23 | -672.817 eV | 8.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.168 | 9.913 | 13.033 | 100.92 | 108.15 | 97.47 | -83911.315 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 8.126 | 10.094 | 13.336 | 102.52 | 105.53 | 95.03 | -670.833 eV | 0.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.937 | 10.380 | 12.490 | 73.15 | 74.03 | 83.30 | -672.827 eV | 8.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.289 | 10.147 | 13.128 | 101.81 | 107.67 | 96.77 | -83911.155 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.257 | 10.300 | 13.267 | 102.26 | 106.90 | 95.91 | -670.680 eV | 0.76% | 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.