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) | 6.153 | 28.905 | 9.485 | 90.00 | 128.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.153 | 28.268 | 9.278 | 90.00 | 129.66 | 90.00 | -894.734 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 6.040 | 28.638 | 9.061 | 90.00 | 130.51 | 90.00 | -99679.204 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 6.079 | 28.736 | 9.342 | 90.00 | 128.70 | 90.00 | -890.302 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.150 | 28.261 | 9.277 | 90.00 | 129.68 | 90.00 | -894.734 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.956 | 28.472 | 9.104 | 90.00 | 130.27 | 90.00 | -99679.250 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.088 | 28.937 | 9.370 | 90.00 | 129.41 | 90.00 | -890.226 eV | 0.49% | 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.