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) | 8.150 | 9.202 | 10.275 | 102.74 | 103.01 | 93.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.883 | 8.979 | 10.141 | 103.53 | 103.68 | 93.08 | -485.049 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 8.006 | 8.989 | 10.084 | 100.80 | 104.90 | 94.14 | -60120.915 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 8.129 | 9.182 | 10.266 | 102.75 | 103.21 | 93.70 | -483.100 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.840 | 8.990 | 10.175 | 103.96 | 103.92 | 92.42 | -485.051 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.990 | 9.002 | 10.082 | 100.88 | 104.46 | 94.41 | -60120.917 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.091 | 9.177 | 10.261 | 102.58 | 103.35 | 93.66 | -483.083 eV | 0.24% | 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.