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) | 8.233 | 12.873 | 11.178 | 90.00 | 107.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.177 | 12.861 | 11.101 | 90.00 | 106.27 | 90.00 | -747.431 eV | 0.32% | Download CIF |
| MACE-OFF | P21 (4) | 8.130 | 12.808 | 11.053 | 90.00 | 106.85 | 90.00 | -89255.774 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21 (4) | 8.238 | 12.884 | 11.187 | 90.00 | 107.12 | 90.00 | -743.681 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.386 | 12.496 | 11.226 | 90.00 | 108.32 | 90.00 | -747.385 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.319 | 12.408 | 11.244 | 90.00 | 109.27 | 90.00 | -89255.703 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 8.439 | 12.438 | 11.570 | 90.00 | 110.66 | 90.00 | -743.590 eV | 1.89% | 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.