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/c (14) | 6.854 | 7.879 | 32.765 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.635 | 7.821 | 32.449 | 90.00 | 91.46 | 90.00 | -1144.362 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 6.677 | 7.709 | 31.712 | 90.00 | 91.30 | 90.00 | -122990.574 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 6.782 | 7.865 | 32.466 | 90.00 | 91.51 | 90.00 | -1139.244 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.670 | 7.813 | 32.363 | 90.00 | 92.04 | 90.00 | -1144.350 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.765 | 7.737 | 31.519 | 90.00 | 93.05 | 90.00 | -122990.434 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.865 | 7.875 | 32.013 | 90.00 | 93.00 | 90.00 | -1139.156 eV | 0.70% | 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.