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) | 8.636 | 9.066 | 15.412 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.594 | 9.518 | 14.981 | 90.00 | 90.00 | 90.00 | -787.509 eV | 3.30% | Download CIF |
| MACE-OFF | P212121 (19) | 8.411 | 8.997 | 14.555 | 90.00 | 90.00 | 90.00 | -93568.181 kJ/mol | 1.49% | Download CIF |
| UMA Best | P212121 (19) | 8.632 | 9.099 | 15.220 | 90.00 | 90.00 | 90.00 | -783.910 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.420 | 9.081 | 14.605 | 90.00 | 90.00 | 90.00 | -786.436 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.503 | 8.936 | 14.754 | 90.00 | 90.00 | 90.00 | -93568.008 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.674 | 9.062 | 15.052 | 90.00 | 90.00 | 90.00 | -783.845 eV | 0.47% | 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.