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) | 7.952 | 12.973 | 14.226 | 90.00 | 110.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.758 | 13.214 | 14.286 | 90.00 | 111.09 | 90.00 | -925.843 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.766 | 13.008 | 13.957 | 90.00 | 111.13 | 90.00 | -163873.536 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 8.004 | 13.153 | 14.362 | 90.00 | 110.93 | 90.00 | -921.978 eV | 0.50% | Download CIF |
| GAFF+MACE | P21 (4) | 7.881 | 13.803 | 12.964 | 90.00 | 105.40 | 90.00 | -926.056 eV | 3.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.731 | 12.665 | 13.490 | 90.00 | 104.45 | 90.00 | -163873.415 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21 (4) | 7.961 | 13.334 | 13.763 | 90.00 | 106.05 | 90.00 | -921.258 eV | 1.48% | 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.