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) | 10.974 | 4.924 | 24.504 | 90.00 | 94.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.849 | 4.801 | 24.673 | 90.00 | 93.43 | 90.00 | -821.901 eV | 0.80% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.906 | 4.847 | 24.209 | 90.00 | 93.74 | 90.00 | -113394.384 kJ/mol | 0.61% | Download CIF |
| UMA | P21/c (14) | 10.844 | 4.911 | 25.047 | 90.00 | 94.59 | 90.00 | -822.540 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.935 | 4.784 | 24.332 | 90.00 | 93.89 | 90.00 | -821.905 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.981 | 4.816 | 23.660 | 90.00 | 93.20 | 90.00 | -113394.539 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.024 | 4.798 | 24.558 | 90.00 | 95.16 | 90.00 | -822.364 eV | 0.63% | 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.