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) | 10.062 | 11.228 | 11.248 | 90.00 | 94.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.209 | 10.548 | 11.041 | 90.00 | 91.87 | 90.00 | -786.248 eV | 1.85% | Download CIF |
| MACE-OFF | P21 (4) | 9.887 | 11.136 | 11.191 | 90.00 | 94.82 | 90.00 | -101612.899 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21 (4) | 10.017 | 11.213 | 11.305 | 90.00 | 94.87 | 90.00 | -782.831 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 9.812 | 11.206 | 10.928 | 90.00 | 96.57 | 90.00 | -786.120 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.638 | 11.439 | 11.038 | 90.00 | 97.04 | 90.00 | -101612.810 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 9.860 | 11.486 | 11.154 | 90.00 | 96.47 | 90.00 | -782.778 eV | 0.99% | 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.