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) | 7.637 | 8.055 | 17.969 | 85.17 | 80.41 | 61.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.280 | 8.010 | 17.324 | 87.26 | 81.18 | 63.34 | -664.382 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.538 | 7.952 | 17.849 | 85.55 | 80.51 | 62.05 | -74833.856 kJ/mol | 0.60% | Download CIF |
| UMA Best | P-1 (2) | 7.640 | 8.057 | 17.988 | 85.17 | 80.45 | 61.91 | -661.073 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.272 | 8.051 | 17.293 | 87.39 | 79.62 | 64.05 | -664.374 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.497 | 7.873 | 17.987 | 85.38 | 78.99 | 62.92 | -74833.835 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.565 | 7.997 | 18.070 | 85.59 | 79.11 | 62.84 | -660.958 eV | 0.62% | 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.