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) | 10.720 | 14.460 | 14.738 | 64.13 | 73.98 | 73.29 | - | - | Download CIF |
| MACE | P-1 (2) | 10.591 | 14.249 | 14.896 | 64.43 | 75.18 | 72.38 | -1346.046 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 10.565 | 14.048 | 14.634 | 63.62 | 74.49 | 74.83 | -141582.455 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 10.725 | 14.465 | 14.741 | 64.13 | 73.98 | 73.29 | -1341.445 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.779 | 14.287 | 14.688 | 103.16 | 103.62 | 110.76 | -1346.919 eV | 10.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.594 | 14.004 | 14.861 | 62.26 | 78.18 | 74.01 | -141582.362 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.744 | 14.256 | 15.161 | 62.59 | 77.83 | 73.34 | -1341.242 eV | 1.26% | 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.