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) | 9.030 | 8.010 | 12.164 | 90.00 | 109.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.916 | 7.909 | 12.031 | 90.00 | 109.18 | 90.00 | -568.326 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 8.660 | 7.851 | 12.114 | 90.00 | 109.99 | 90.00 | -61511.814 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21 (4) | 9.032 | 8.014 | 12.171 | 90.00 | 109.71 | 90.00 | -566.306 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.664 | 8.014 | 12.338 | 90.00 | 110.23 | 90.00 | -568.251 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.590 | 7.877 | 12.222 | 90.00 | 109.71 | 90.00 | -61511.802 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21 (4) | 8.769 | 8.034 | 12.374 | 90.00 | 109.84 | 90.00 | -566.226 eV | 0.83% | 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.