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) | 10.073 | 6.930 | 13.163 | 90.00 | 126.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.979 | 6.906 | 13.261 | 90.00 | 127.79 | 90.00 | -488.330 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.829 | 6.821 | 12.884 | 90.00 | 125.54 | 90.00 | -57886.243 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 10.077 | 6.938 | 13.166 | 90.00 | 126.51 | 90.00 | -486.268 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.232 | 6.561 | 14.007 | 90.00 | 127.79 | 90.00 | -488.058 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.062 | 6.821 | 12.473 | 90.00 | 127.48 | 90.00 | -57886.286 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.499 | 6.602 | 13.421 | 90.00 | 129.42 | 90.00 | -485.904 eV | 2.09% | 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.