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 | P-1 (2) | 8.522 | 8.771 | 12.178 | 95.24 | 95.05 | 101.81 | - | - | Download CIF |
| MACE | P-1 (2) | 8.442 | 8.774 | 12.058 | 95.90 | 94.69 | 99.81 | -578.917 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.508 | 8.641 | 12.077 | 94.94 | 95.45 | 102.60 | -68477.020 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 8.527 | 8.776 | 12.188 | 95.23 | 95.05 | 101.84 | -578.033 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.375 | 8.983 | 11.627 | 95.91 | 94.11 | 98.73 | -578.901 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.475 | 8.689 | 11.787 | 93.96 | 93.01 | 101.95 | -68476.972 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.455 | 9.028 | 11.809 | 95.19 | 92.67 | 101.08 | -577.956 eV | 1.42% | 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.