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) | 6.905 | 8.132 | 11.299 | 79.23 | 85.08 | 74.96 | - | - | Download CIF |
| MACE | P-1 (2) | 7.196 | 7.710 | 11.084 | 75.68 | 82.40 | 73.41 | -405.823 eV | 2.61% | Download CIF |
| MACE-OFF | P-1 (2) | 6.749 | 7.977 | 11.012 | 78.03 | 84.35 | 75.72 | -48574.445 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 6.864 | 8.097 | 11.237 | 79.08 | 85.08 | 74.96 | -404.324 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.734 | 7.913 | 11.264 | 79.10 | 83.72 | 74.77 | -405.539 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.666 | 7.992 | 11.092 | 77.49 | 84.06 | 75.68 | -48574.428 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.814 | 8.134 | 11.303 | 78.20 | 84.18 | 74.14 | -404.298 eV | 0.49% | 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.