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) | 9.976 | 10.564 | 11.413 | 64.09 | 85.09 | 65.98 | - | - | Download CIF |
| MACE | P-1 (2) | 9.852 | 10.359 | 11.129 | 63.92 | 85.61 | 65.58 | -655.169 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 9.566 | 10.224 | 11.096 | 64.01 | 85.35 | 67.08 | -65755.566 kJ/mol | 1.82% | Download CIF |
| UMA Best | P-1 (2) | 9.943 | 10.526 | 11.387 | 64.05 | 85.00 | 66.07 | -651.702 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.004 | 10.236 | 11.074 | 63.19 | 85.12 | 67.02 | -655.084 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.696 | 10.177 | 11.090 | 62.74 | 76.63 | 68.15 | -65755.489 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.988 | 10.440 | 11.239 | 62.71 | 83.66 | 66.71 | -651.674 eV | 0.80% | 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.