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) | 5.452 | 6.147 | 17.483 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.598 | 6.752 | 16.676 | 90.00 | 90.00 | 90.00 | -371.418 eV | 2.86% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.420 | 6.132 | 17.393 | 90.00 | 90.00 | 90.00 | -64734.848 kJ/mol | 0.22% | Download CIF |
| UMA | P212121 (19) | 5.516 | 6.259 | 17.719 | 90.00 | 90.00 | 90.00 | -370.553 eV | 0.72% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.530 | 6.550 | 17.392 | 90.00 | 90.00 | 90.00 | -371.077 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.401 | 6.083 | 17.501 | 90.00 | 90.00 | 90.00 | -64734.861 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.477 | 6.258 | 17.773 | 90.00 | 90.00 | 90.00 | -370.535 eV | 0.65% | 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.