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) | 6.450 | 12.007 | 18.131 | 90.00 | 102.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.304 | 11.525 | 18.246 | 90.00 | 102.67 | 90.00 | -946.653 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.175 | 11.510 | 17.808 | 90.00 | 101.98 | 90.00 | -83665.059 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 6.380 | 11.879 | 18.164 | 90.00 | 102.71 | 90.00 | -942.088 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.249 | 11.519 | 17.789 | 90.00 | 100.81 | 90.00 | -946.361 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.133 | 11.723 | 17.512 | 90.00 | 101.31 | 90.00 | -83665.129 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.373 | 12.051 | 17.756 | 90.00 | 101.71 | 90.00 | -942.010 eV | 0.72% | 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.