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) | 7.257 | 11.656 | 12.003 | 91.17 | 92.12 | 101.38 | - | - | Download CIF |
| MACE | P-1 (2) | 7.050 | 11.435 | 11.769 | 90.88 | 93.08 | 101.48 | -641.482 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.997 | 11.426 | 11.644 | 92.17 | 91.88 | 101.03 | -67787.445 kJ/mol | 1.57% | Download CIF |
| UMA | P-1 (2) | 7.152 | 11.681 | 11.802 | 91.96 | 91.44 | 101.70 | -638.483 eV | 0.72% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.678 | 11.835 | 11.972 | 89.39 | 78.53 | 80.76 | -641.575 eV | 4.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.782 | 11.590 | 11.732 | 91.38 | 100.70 | 95.54 | -67787.461 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.210 | 11.621 | 11.968 | 91.21 | 92.02 | 101.39 | -638.477 eV | 0.22% | 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.