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) | 10.800 | 13.251 | 20.160 | 77.14 | 74.79 | 77.31 | - | - | Download CIF |
| MACE | P-1 (2) | 10.310 | 12.847 | 20.040 | 97.32 | 103.60 | 101.45 | -1712.432 eV | 8.13% | Download CIF |
| MACE-OFF | P-1 (2) | 10.405 | 12.995 | 19.732 | 95.89 | 105.16 | 102.46 | -201447.615 kJ/mol | 8.16% | Download CIF |
| UMA Best | P-1 (2) | 10.706 | 13.227 | 20.151 | 77.05 | 74.84 | 77.57 | -1705.689 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.240 | 12.883 | 19.983 | 97.68 | 102.74 | 101.96 | -1712.476 eV | 8.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.373 | 13.084 | 19.596 | 77.85 | 74.66 | 77.28 | -201447.617 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.613 | 13.296 | 19.823 | 78.00 | 74.86 | 76.76 | -1705.638 eV | 0.76% | 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.