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) | 9.307 | 12.130 | 12.718 | 67.92 | 89.06 | 77.50 | - | - | Download CIF |
| MACE | P-1 (2) | 9.122 | 11.924 | 12.343 | 67.34 | 88.70 | 78.18 | -857.873 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 8.954 | 11.930 | 12.373 | 66.13 | 86.21 | 78.92 | -104526.374 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 9.195 | 12.029 | 12.629 | 67.55 | 88.20 | 77.76 | -853.107 eV | 0.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.193 | 11.959 | 12.164 | 67.47 | 87.31 | 77.20 | -857.869 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.297 | 11.705 | 12.154 | 67.00 | 82.65 | 75.69 | -104526.262 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.694 | 11.857 | 12.228 | 68.24 | 83.99 | 74.97 | -852.779 eV | 2.44% | 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.