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 | C2/c (15) | 10.855 | 6.129 | 11.328 | 90.00 | 97.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.252 | 6.087 | 11.347 | 90.00 | 97.92 | 90.00 | -493.171 eV | 1.11% | Download CIF |
| MACE-OFF | C2/c (15) | 10.854 | 6.044 | 10.695 | 90.00 | 94.79 | 90.00 | -70104.870 kJ/mol | 1.41% | Download CIF |
| UMA Best | C2/c (15) | 10.879 | 6.150 | 11.373 | 90.00 | 97.48 | 90.00 | -487.161 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.419 | 6.100 | 12.666 | 84.11 | 77.65 | 63.63 | -245.477 eV | 15.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.533 | 6.281 | 12.286 | 84.85 | 76.99 | 63.87 | -35051.507 kJ/mol | 14.79% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.824 | 6.165 | 12.254 | 90.00 | 99.70 | 90.00 | -243.573 eV | 1.71% | 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.