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) | 7.468 | 24.813 | 8.909 | 90.00 | 121.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.396 | 23.994 | 8.841 | 90.00 | 119.60 | 90.00 | -935.353 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 7.288 | 24.518 | 8.895 | 90.00 | 121.62 | 90.00 | -107851.265 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 7.469 | 24.833 | 8.915 | 90.00 | 121.17 | 90.00 | -933.147 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.239 | 24.054 | 8.840 | 90.00 | 117.12 | 90.00 | -935.379 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.616 | 24.310 | 8.950 | 90.00 | 114.30 | 90.00 | -107851.393 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.884 | 24.830 | 9.017 | 90.00 | 113.70 | 90.00 | -933.097 eV | 2.21% | 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.