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) | 5.974 | 8.567 | 34.041 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.759 | 7.933 | 33.641 | 90.00 | 90.00 | 90.00 | -1201.213 eV | 2.03% | Download CIF |
| MACE-OFF | P212121 (19) | 5.809 | 8.380 | 33.422 | 90.00 | 90.00 | 90.00 | -130514.852 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 5.975 | 8.569 | 34.048 | 90.00 | 90.00 | 90.00 | -1196.438 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.762 | 8.153 | 33.541 | 90.00 | 90.00 | 90.00 | -1201.026 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.901 | 8.440 | 33.199 | 90.00 | 90.00 | 90.00 | -130514.659 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.983 | 8.511 | 33.778 | 90.00 | 90.00 | 90.00 | -1196.358 eV | 0.26% | 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.