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 | P212121 (19) | 7.597 | 10.154 | 36.149 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.460 | 10.038 | 34.748 | 90.00 | 90.00 | 90.00 | -1925.305 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 7.401 | 9.926 | 35.851 | 90.00 | 90.00 | 90.00 | -182045.806 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 7.514 | 10.076 | 36.190 | 90.00 | 90.00 | 90.00 | -1920.219 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.451 | 9.990 | 35.283 | 90.00 | 90.00 | 90.00 | -1925.130 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.384 | 9.888 | 35.566 | 90.00 | 90.00 | 90.00 | -182045.918 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.553 | 10.030 | 35.766 | 90.00 | 90.00 | 90.00 | -1920.232 eV | 0.48% | 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.