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) | 6.886 | 7.106 | 10.591 | 75.23 | 84.72 | 69.46 | - | - | Download CIF |
| MACE | P-1 (2) | 6.945 | 7.988 | 9.300 | 72.11 | 69.81 | 74.26 | -322.890 eV | 6.36% | Download CIF |
| MACE-OFF | P-1 (2) | 6.833 | 7.066 | 10.485 | 74.98 | 84.54 | 69.17 | -40402.476 kJ/mol | 0.45% | Download CIF |
| UMA Best | P-1 (2) | 6.912 | 7.185 | 10.627 | 75.20 | 84.75 | 69.37 | -322.088 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.994 | 7.948 | 8.818 | 75.45 | 71.91 | 77.71 | -322.900 eV | 6.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.951 | 7.286 | 10.396 | 109.22 | 94.61 | 111.84 | -40402.500 kJ/mol | 8.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.116 | 7.574 | 10.524 | 105.65 | 94.85 | 114.13 | -322.029 eV | 9.65% | 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.