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) | 6.384 | 8.174 | 11.050 | 96.43 | 106.43 | 104.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.192 | 8.097 | 9.606 | 101.10 | 104.76 | 102.34 | -343.062 eV | 5.26% | Download CIF |
| MACE-OFF | P-1 (2) | 6.270 | 8.066 | 10.764 | 96.58 | 106.18 | 103.95 | -50193.955 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 6.392 | 8.192 | 11.054 | 96.45 | 106.32 | 104.60 | -341.008 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.161 | 8.116 | 10.159 | 67.43 | 69.60 | 82.09 | -342.937 eV | 11.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.097 | 8.176 | 10.782 | 94.82 | 105.64 | 104.65 | -50193.931 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.278 | 8.290 | 11.059 | 77.26 | 74.34 | 74.81 | -340.953 eV | 8.05% | 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.