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 | P21 (4) | 6.829 | 7.043 | 26.618 | 90.00 | 92.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.712 | 7.057 | 26.139 | 90.00 | 92.06 | 90.00 | -912.623 eV | 0.64% | Download CIF |
| MACE-OFF | P21 (4) | 6.804 | 6.881 | 26.239 | 90.00 | 93.30 | 90.00 | -111917.424 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 6.826 | 7.084 | 26.673 | 90.00 | 92.35 | 90.00 | -909.650 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 6.741 | 7.031 | 26.084 | 90.00 | 91.88 | 90.00 | -912.663 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.986 | 6.831 | 25.741 | 90.00 | 93.42 | 90.00 | -111917.441 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 7.002 | 7.062 | 26.110 | 90.00 | 93.71 | 90.00 | -909.365 eV | 0.91% | 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.