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) | 9.195 | 16.168 | 13.652 | 90.00 | 120.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.222 | 16.049 | 13.360 | 90.00 | 119.76 | 90.00 | -1157.186 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.849 | 15.952 | 13.274 | 90.00 | 120.87 | 90.00 | -122546.850 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 9.157 | 16.112 | 13.573 | 90.00 | 120.33 | 90.00 | -1153.546 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.336 | 15.757 | 13.060 | 90.00 | 117.85 | 90.00 | -1157.216 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.849 | 15.771 | 13.124 | 90.00 | 119.34 | 90.00 | -122546.837 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.053 | 15.877 | 13.302 | 90.00 | 116.96 | 90.00 | -1153.517 eV | 1.30% | 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.