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 | P1 (1) | 9.914 | 11.105 | 13.678 | 67.85 | 73.99 | 74.00 | - | - | Download CIF |
| MACE | P1 (1) | 9.896 | 11.045 | 13.601 | 67.93 | 74.18 | 74.20 | -899.078 eV | 0.26% | Download CIF |
| MACE-OFF | P1 (1) | 9.758 | 10.788 | 13.450 | 68.15 | 74.31 | 74.42 | -107256.180 kJ/mol | 1.11% | Download CIF |
| UMA Best | P1 (1) | 9.906 | 11.075 | 13.691 | 67.92 | 73.93 | 74.03 | -896.342 eV | 0.09% | Download CIF |
| GAFF+MACE | P1 (1) | 9.884 | 10.993 | 13.437 | 69.37 | 74.99 | 75.70 | -899.087 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.661 | 10.750 | 13.216 | 69.57 | 74.93 | 75.01 | -107256.230 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P1 (1) | 9.878 | 10.938 | 13.478 | 69.55 | 74.60 | 74.72 | -896.333 eV | 0.83% | 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.