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) | 8.253 | 8.493 | 10.084 | 78.79 | 88.52 | 74.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.161 | 8.407 | 10.040 | 78.29 | 87.55 | 75.73 | -450.815 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 8.100 | 8.226 | 9.680 | 78.90 | 88.65 | 74.71 | -56626.386 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 8.181 | 8.385 | 9.963 | 78.87 | 88.37 | 75.20 | -449.280 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.762 | 8.172 | 11.434 | 74.52 | 85.63 | 69.35 | -450.780 eV | 5.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.580 | 8.149 | 10.836 | 103.15 | 90.06 | 112.40 | -56626.216 kJ/mol | 9.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.783 | 8.170 | 11.264 | 76.31 | 87.11 | 67.89 | -449.080 eV | 4.55% | 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.