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) | 8.903 | 10.004 | 15.014 | 92.41 | 105.72 | 113.90 | - | - | Download CIF |
| MACE | P-1 (2) | 9.148 | 9.486 | 15.795 | 104.28 | 92.69 | 117.72 | -807.142 eV | 4.85% | Download CIF |
| MACE-OFF | P-1 (2) | 8.804 | 9.886 | 14.845 | 92.61 | 105.35 | 113.94 | -85187.348 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 8.909 | 10.011 | 15.025 | 92.40 | 105.72 | 113.91 | -804.709 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.100 | 9.499 | 15.706 | 103.86 | 92.36 | 117.15 | -807.154 eV | 4.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.601 | 9.936 | 14.679 | 93.17 | 105.16 | 113.16 | -85187.346 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.733 | 10.250 | 14.758 | 75.46 | 73.68 | 67.60 | -804.603 eV | 9.84% | 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.