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) | 8.362 | 8.474 | 12.000 | 82.19 | 71.04 | 76.18 | - | - | Download CIF |
| MACE | P-1 (2) | 8.135 | 8.904 | 11.702 | 72.22 | 82.92 | 75.46 | -515.556 eV | 3.80% | Download CIF |
| MACE-OFF | P-1 (2) | 8.068 | 8.514 | 11.662 | 81.36 | 71.11 | 75.88 | -63123.981 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 8.363 | 8.478 | 12.007 | 82.18 | 71.02 | 76.16 | -513.883 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.825 | 8.757 | 12.170 | 78.92 | 86.67 | 72.17 | -515.577 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.952 | 8.475 | 11.719 | 80.71 | 71.36 | 76.21 | -63123.979 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.229 | 8.322 | 12.226 | 72.40 | 83.33 | 75.89 | -513.773 eV | 2.95% | 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.