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) | 6.141 | 7.315 | 21.363 | 87.20 | 86.66 | 72.18 | - | - | Download CIF |
| MACE | P-1 (2) | 5.973 | 7.326 | 20.801 | 86.26 | 84.59 | 72.08 | -593.271 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 5.995 | 7.276 | 21.141 | 87.28 | 86.56 | 71.88 | -65669.591 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 6.144 | 7.320 | 21.378 | 87.20 | 86.66 | 72.18 | -591.011 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.982 | 7.291 | 20.682 | 85.06 | 83.71 | 73.20 | -593.244 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.054 | 7.100 | 21.264 | 86.89 | 85.61 | 73.12 | -65669.579 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.451 | 6.728 | 21.925 | 88.63 | 88.46 | 76.16 | -590.900 eV | 3.28% | 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.