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) | 12.756 | 8.581 | 20.572 | 90.00 | 125.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.719 | 8.525 | 20.576 | 90.00 | 125.34 | 90.00 | -1223.068 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.245 | 8.408 | 20.364 | 90.00 | 125.46 | 90.00 | -138947.076 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 12.758 | 8.584 | 20.581 | 90.00 | 125.49 | 90.00 | -1219.166 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.526 | 8.264 | 20.582 | 90.00 | 122.37 | 90.00 | -1222.988 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.206 | 8.190 | 20.126 | 90.00 | 121.85 | 90.00 | -138946.796 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.580 | 8.326 | 20.662 | 90.00 | 122.71 | 90.00 | -1218.895 eV | 1.06% | 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.