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) | 14.684 | 16.993 | 15.470 | 90.00 | 111.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.599 | 16.620 | 14.899 | 90.00 | 112.27 | 90.00 | -2169.805 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 14.600 | 17.025 | 15.424 | 90.00 | 111.32 | 90.00 | -354360.280 kJ/mol | 0.22% | Download CIF |
| UMA Best | P21/c (14) | 14.687 | 16.979 | 15.471 | 90.00 | 111.89 | 90.00 | -2158.058 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.773 | 16.558 | 14.371 | 90.00 | 111.44 | 90.00 | -2168.771 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.076 | 16.802 | 14.389 | 90.00 | 113.18 | 90.00 | -354358.977 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.012 | 16.714 | 14.755 | 90.00 | 113.51 | 90.00 | -2154.695 eV | 1.57% | 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.