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 | P212121 (19) | 6.172 | 6.529 | 24.069 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.176 | 6.668 | 24.201 | 90.00 | 90.00 | 90.00 | -559.321 eV | 0.46% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.166 | 6.464 | 23.721 | 90.00 | 90.00 | 90.00 | -117580.294 kJ/mol | 0.42% | Download CIF |
| UMA | P212121 (19) | 6.270 | 6.630 | 24.381 | 90.00 | 90.00 | 90.00 | -562.287 eV | 0.74% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.149 | 6.908 | 23.643 | 90.00 | 90.00 | 90.00 | -559.267 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.288 | 6.496 | 23.148 | 90.00 | 90.00 | 90.00 | -117580.210 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.415 | 6.860 | 23.317 | 90.00 | 90.00 | 90.00 | -562.228 eV | 2.02% | 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.