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) | 8.584 | 5.372 | 33.904 | 90.00 | 91.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.247 | 5.204 | 33.401 | 90.00 | 90.80 | 90.00 | -1033.951 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 8.124 | 5.380 | 33.401 | 90.00 | 92.60 | 90.00 | -126665.252 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 8.585 | 5.374 | 33.933 | 90.00 | 91.76 | 90.00 | -1027.432 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.223 | 5.313 | 33.170 | 90.00 | 96.66 | 90.00 | -1033.807 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.368 | 5.357 | 33.226 | 90.00 | 96.38 | 90.00 | -126665.229 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.712 | 5.327 | 33.712 | 90.00 | 96.35 | 90.00 | -1027.185 eV | 0.91% | 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.