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 (4) | 7.759 | 11.010 | 9.470 | 90.00 | 111.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.098 | 10.526 | 9.116 | 90.00 | 113.66 | 90.00 | -513.955 eV | 2.28% | Download CIF |
| MACE-OFF | P21 (4) | 7.602 | 10.624 | 9.365 | 90.00 | 111.04 | 90.00 | -63331.614 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 7.732 | 10.987 | 9.431 | 90.00 | 111.63 | 90.00 | -511.812 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 8.176 | 10.478 | 9.139 | 90.00 | 114.01 | 90.00 | -513.959 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.757 | 10.181 | 9.380 | 90.00 | 109.90 | 90.00 | -63331.595 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 7.830 | 10.737 | 9.358 | 90.00 | 111.64 | 90.00 | -511.801 eV | 0.77% | 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.