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) | 10.403 | 11.319 | 13.254 | 97.67 | 102.25 | 110.18 | - | - | Download CIF |
| MACE | P-1 (2) | 10.527 | 11.271 | 13.017 | 98.24 | 103.07 | 108.46 | -909.232 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 10.210 | 11.270 | 13.115 | 97.27 | 101.90 | 110.95 | -129491.958 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 10.492 | 11.444 | 13.350 | 97.76 | 102.23 | 110.12 | -906.904 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.610 | 11.205 | 13.175 | 101.30 | 103.43 | 108.24 | -908.474 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.165 | 11.411 | 12.980 | 97.48 | 101.84 | 110.64 | -129491.960 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.549 | 11.640 | 13.533 | 96.98 | 102.42 | 111.35 | -906.794 eV | 1.25% | 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.