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) | 8.235 | 13.023 | 15.467 | 99.86 | 94.89 | 97.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.951 | 12.593 | 14.626 | 99.02 | 95.89 | 98.72 | -1074.021 eV | 2.36% | Download CIF |
| MACE-OFF | P-1 (2) | 7.867 | 12.926 | 15.021 | 99.64 | 95.33 | 98.03 | -112537.340 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 8.165 | 12.970 | 15.275 | 99.70 | 95.12 | 97.42 | -1065.365 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.073 | 12.518 | 14.368 | 97.72 | 95.91 | 98.71 | -1074.011 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.204 | 12.846 | 14.663 | 98.65 | 95.31 | 97.49 | -112537.218 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.329 | 12.958 | 14.855 | 98.73 | 95.30 | 97.35 | -1065.311 eV | 1.11% | 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.