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) | 7.703 | 7.972 | 9.910 | 85.08 | 84.90 | 72.88 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.703 | 7.972 | 9.910 | 85.08 | 84.90 | 72.88 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.699 | 7.968 | 9.869 | 84.67 | 84.94 | 71.98 | -60610.530 kJ/mol | 0.21% | Download CIF |
| UMA | P-1 (2) | 7.772 | 8.062 | 10.019 | 85.08 | 84.93 | 73.01 | -355.971 eV | 0.54% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.703 | 7.972 | 9.910 | 85.08 | 84.90 | 72.88 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.614 | 8.075 | 9.796 | 87.00 | 87.16 | 70.88 | -60610.529 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.725 | 8.174 | 10.076 | 91.77 | 91.79 | 106.95 | -355.839 eV | 5.16% | 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.