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 (4) | 8.764 | 6.103 | 10.791 | 90.00 | 112.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.949 | 5.842 | 10.654 | 90.00 | 112.30 | 90.00 | -360.971 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 8.828 | 6.084 | 9.958 | 90.00 | 114.54 | 90.00 | -38304.782 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21 (4) | 8.777 | 6.112 | 10.803 | 90.00 | 113.05 | 90.00 | -359.322 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 8.639 | 5.720 | 11.231 | 90.00 | 105.56 | 90.00 | -360.784 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.603 | 5.997 | 10.291 | 90.00 | 112.33 | 90.00 | -38304.687 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 8.636 | 5.857 | 11.108 | 90.00 | 107.00 | 90.00 | -359.087 eV | 1.96% | 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.