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) | 6.809 | 8.543 | 14.080 | 85.78 | 87.85 | 85.20 | - | - | Download CIF |
| MACE | P-1 (2) | 6.551 | 8.200 | 13.825 | 85.32 | 85.51 | 84.91 | -528.969 eV | 1.89% | Download CIF |
| MACE-OFF | P-1 (2) | 6.645 | 8.383 | 13.639 | 86.60 | 86.84 | 84.75 | -59364.067 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 6.811 | 8.546 | 14.087 | 85.78 | 87.85 | 85.18 | -526.821 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.501 | 8.186 | 13.917 | 84.79 | 84.66 | 83.84 | -528.965 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.632 | 8.345 | 13.727 | 85.94 | 86.60 | 84.55 | -59364.068 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.757 | 8.446 | 14.319 | 84.70 | 87.08 | 84.99 | -526.818 eV | 0.79% | 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.