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) | 15.895 | 7.160 | 21.056 | 90.00 | 127.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.912 | 6.790 | 21.634 | 90.00 | 129.33 | 90.00 | -1240.098 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 15.494 | 6.939 | 20.355 | 90.00 | 125.70 | 90.00 | -138643.092 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 15.884 | 7.132 | 21.010 | 90.00 | 126.94 | 90.00 | -1235.875 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.944 | 7.054 | 21.094 | 90.00 | 129.03 | 90.00 | -1239.803 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.380 | 6.990 | 20.478 | 90.00 | 125.88 | 90.00 | -138642.956 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.679 | 7.188 | 20.497 | 90.00 | 126.10 | 90.00 | -1235.730 eV | 0.82% | 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.