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) | 14.468 | 11.556 | 21.640 | 90.00 | 124.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.012 | 11.282 | 20.838 | 90.00 | 124.66 | 90.00 | -1895.975 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 14.117 | 11.301 | 20.967 | 90.00 | 123.88 | 90.00 | -211814.497 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 14.446 | 11.517 | 21.585 | 90.00 | 124.76 | 90.00 | -1888.144 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.044 | 11.304 | 20.770 | 90.00 | 124.81 | 90.00 | -1895.971 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.067 | 11.356 | 20.892 | 90.00 | 124.03 | 90.00 | -211814.497 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.379 | 11.549 | 21.231 | 90.00 | 125.06 | 90.00 | -1888.021 eV | 0.48% | 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.