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) | 7.131 | 11.628 | 20.991 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.966 | 11.381 | 19.426 | 90.00 | 90.00 | 90.00 | -1136.104 eV | 1.98% | Download CIF |
| MACE-OFF | P212121 (19) | 7.004 | 11.493 | 20.383 | 90.00 | 90.00 | 90.00 | -143302.439 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 7.123 | 11.639 | 20.961 | 90.00 | 90.00 | 90.00 | -1128.693 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.904 | 11.495 | 19.425 | 90.00 | 90.00 | 90.00 | -1136.092 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.925 | 11.572 | 20.064 | 90.00 | 90.00 | 90.00 | -143302.460 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.011 | 11.784 | 20.320 | 90.00 | 90.00 | 90.00 | -1128.673 eV | 1.04% | 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.