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) | 7.889 | 7.992 | 8.588 | 68.14 | 74.05 | 63.13 | - | - | Download CIF |
| MACE | P-1 (2) | 7.843 | 7.952 | 8.668 | 68.49 | 74.67 | 60.50 | -292.471 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 7.789 | 7.888 | 8.469 | 68.38 | 74.34 | 63.36 | -40803.636 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 7.878 | 7.983 | 8.591 | 68.33 | 74.23 | 63.36 | -291.462 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.787 | 7.897 | 8.679 | 86.07 | 70.83 | 60.71 | -292.469 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.769 | 7.851 | 8.441 | 68.35 | 74.66 | 62.80 | -40803.640 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.859 | 7.889 | 8.685 | 69.68 | 74.58 | 63.59 | -291.451 eV | 0.70% | 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.