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) | 6.805 | 13.163 | 13.478 | 90.00 | 99.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.753 | 12.946 | 13.154 | 90.00 | 99.73 | 90.00 | -772.598 eV | 0.84% | Download CIF |
| MACE-OFF | P21 (4) | 6.714 | 12.615 | 13.404 | 90.00 | 99.85 | 90.00 | -93412.869 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 6.809 | 13.163 | 13.491 | 90.00 | 99.37 | 90.00 | -768.040 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.798 | 12.613 | 13.304 | 90.00 | 99.94 | 90.00 | -772.566 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.718 | 12.467 | 13.574 | 90.00 | 99.88 | 90.00 | -93412.865 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21 (4) | 6.824 | 12.740 | 13.587 | 90.00 | 99.26 | 90.00 | -768.035 eV | 0.73% | 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.