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) | 7.782 | 8.290 | 22.731 | 94.24 | 90.96 | 98.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.824 | 8.035 | 22.796 | 93.78 | 91.55 | 100.67 | -946.643 eV | 0.95% | Download CIF |
| MACE-OFF | P-1 (2) | 7.604 | 8.191 | 22.187 | 94.30 | 90.37 | 98.10 | -102081.094 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 7.757 | 8.266 | 22.659 | 94.23 | 90.96 | 98.33 | -942.007 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.962 | 7.975 | 22.663 | 93.74 | 92.59 | 101.19 | -946.594 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.800 | 8.090 | 21.999 | 94.42 | 91.93 | 98.41 | -102081.102 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.686 | 8.182 | 22.527 | 95.21 | 93.15 | 97.00 | -941.973 eV | 1.00% | 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.