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 | P1 (1) | 7.365 | 8.177 | 13.329 | 97.91 | 100.35 | 109.30 | - | - | Download CIF |
| MACE | P1 (1) | 7.174 | 8.091 | 13.183 | 99.94 | 99.49 | 109.00 | -471.784 eV | 1.09% | Download CIF |
| MACE-OFF | P1 (1) | 7.286 | 8.030 | 12.934 | 100.10 | 98.42 | 109.80 | -53065.957 kJ/mol | 1.40% | Download CIF |
| UMA Best | P1 (1) | 7.362 | 8.183 | 13.343 | 98.00 | 100.33 | 109.28 | -470.304 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 7.180 | 8.063 | 12.979 | 100.29 | 97.82 | 108.65 | -471.774 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.313 | 8.128 | 12.711 | 99.58 | 96.39 | 110.34 | -53065.932 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P1 (1) | 7.352 | 8.272 | 12.863 | 98.71 | 96.06 | 109.95 | -470.241 eV | 1.34% | 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.