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) | 6.973 | 12.195 | 25.525 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.952 | 11.820 | 24.905 | 90.00 | 90.00 | 90.00 | -1445.278 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 6.931 | 12.039 | 24.933 | 90.00 | 90.00 | 90.00 | -154062.647 kJ/mol | 0.70% | Download CIF |
| UMA Best | P212121 (19) | 6.899 | 12.143 | 25.413 | 90.00 | 90.00 | 90.00 | -1441.086 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.883 | 11.814 | 25.486 | 90.00 | 90.00 | 90.00 | -1444.540 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.863 | 11.883 | 25.460 | 90.00 | 90.00 | 90.00 | -154062.068 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.856 | 11.955 | 25.723 | 90.00 | 90.00 | 90.00 | -1440.288 eV | 0.74% | 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.