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) | 10.270 | 10.711 | 11.234 | 110.20 | 96.44 | 110.96 | - | - | Download CIF |
| MACE | P-1 (2) | 10.271 | 10.536 | 10.944 | 113.54 | 95.54 | 109.21 | -682.954 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 9.879 | 10.376 | 11.092 | 111.10 | 96.72 | 108.70 | -69916.667 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 10.194 | 10.644 | 11.203 | 110.65 | 96.42 | 110.62 | -679.151 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.180 | 10.624 | 10.972 | 114.44 | 96.08 | 109.38 | -682.916 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.010 | 10.357 | 11.006 | 108.97 | 100.06 | 108.89 | -69916.594 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.229 | 10.599 | 11.102 | 108.81 | 99.54 | 110.51 | -679.054 eV | 0.89% | 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.