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) | 7.678 | 13.231 | 22.582 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.396 | 13.441 | 22.319 | 90.00 | 90.00 | 90.00 | -1550.474 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 7.515 | 13.016 | 21.581 | 90.00 | 90.00 | 90.00 | -160176.082 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 7.660 | 13.244 | 22.083 | 90.00 | 90.00 | 90.00 | -1545.987 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.326 | 13.613 | 22.228 | 90.00 | 90.00 | 90.00 | -1550.466 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.472 | 13.202 | 21.537 | 90.00 | 90.00 | 90.00 | -160175.977 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.589 | 13.400 | 22.153 | 90.00 | 90.00 | 90.00 | -1545.934 eV | 0.72% | 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.