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 | P21/c (14) | 7.348 | 12.687 | 13.383 | 90.00 | 105.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.256 | 12.656 | 12.909 | 90.00 | 106.31 | 90.00 | -796.730 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 6.935 | 12.557 | 13.116 | 90.00 | 105.35 | 90.00 | -84918.357 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 7.348 | 12.692 | 13.383 | 90.00 | 105.56 | 90.00 | -795.749 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.093 | 13.105 | 12.993 | 90.00 | 107.57 | 90.00 | -796.649 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.701 | 13.127 | 13.081 | 90.00 | 105.11 | 90.00 | -84918.300 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.101 | 13.265 | 13.190 | 90.00 | 106.04 | 90.00 | -795.725 eV | 1.60% | 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.