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) | 7.070 | 10.500 | 12.297 | 90.00 | 113.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.161 | 10.419 | 11.871 | 90.00 | 113.87 | 90.00 | -579.443 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 6.809 | 10.264 | 11.970 | 90.00 | 112.00 | 90.00 | -62293.655 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 7.073 | 10.510 | 12.304 | 90.00 | 113.34 | 90.00 | -577.904 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.197 | 10.444 | 11.700 | 90.00 | 112.65 | 90.00 | -579.397 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.887 | 10.190 | 11.982 | 90.00 | 111.66 | 90.00 | -62293.615 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.063 | 10.370 | 12.253 | 90.00 | 112.37 | 90.00 | -577.886 eV | 0.37% | 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.