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 | P-1 (2) | 6.743 | 7.222 | 11.692 | 94.53 | 104.87 | 98.81 | - | - | Download CIF |
| MACE | P-1 (2) | 6.693 | 7.119 | 11.721 | 97.28 | 105.54 | 99.12 | -372.819 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.689 | 7.150 | 11.566 | 94.32 | 105.05 | 99.02 | -42399.951 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 6.729 | 7.205 | 11.677 | 94.43 | 104.86 | 98.88 | -371.241 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.664 | 7.039 | 11.996 | 98.03 | 102.91 | 101.99 | -372.783 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.674 | 7.098 | 11.571 | 93.88 | 104.78 | 100.13 | -42399.951 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.711 | 7.160 | 11.781 | 94.73 | 104.11 | 100.37 | -371.241 eV | 0.58% | 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.