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/c (14) | 9.676 | 12.673 | 26.403 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.616 | 12.355 | 26.492 | 90.00 | 91.20 | 90.00 | -2179.161 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.556 | 12.311 | 26.164 | 90.00 | 90.02 | 90.00 | -229338.986 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 9.677 | 12.675 | 26.415 | 90.00 | 90.56 | 90.00 | -2171.199 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.236 | 13.036 | 25.694 | 90.00 | 92.54 | 90.00 | -2179.429 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.159 | 13.125 | 24.911 | 90.00 | 93.45 | 90.00 | -229338.878 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.362 | 13.329 | 25.418 | 90.00 | 92.56 | 90.00 | -2171.045 eV | 2.21% | 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.