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) | 7.733 | 8.102 | 12.760 | 94.92 | 98.76 | 116.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.919 | 8.086 | 12.791 | 101.07 | 94.79 | 117.32 | -469.875 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.635 | 8.014 | 12.190 | 94.99 | 96.24 | 116.87 | -56886.469 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 7.733 | 8.108 | 12.777 | 94.96 | 98.65 | 116.31 | -468.003 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.924 | 8.097 | 13.253 | 103.61 | 94.05 | 118.87 | -469.897 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.599 | 8.086 | 12.107 | 95.26 | 95.45 | 117.04 | -56886.463 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.559 | 8.066 | 13.165 | 94.89 | 101.31 | 116.74 | -467.986 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.