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) | 8.528 | 11.707 | 24.388 | 87.45 | 88.89 | 81.92 | - | - | Download CIF |
| MACE | P-1 (2) | 8.232 | 11.531 | 23.787 | 86.93 | 89.15 | 82.65 | -1586.427 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 8.157 | 11.293 | 24.211 | 93.21 | 90.14 | 98.57 | -162773.024 kJ/mol | 3.63% | Download CIF |
| UMA Best | P-1 (2) | 8.312 | 11.527 | 24.371 | 87.15 | 89.66 | 81.58 | -1579.631 eV | 0.82% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.252 | 11.342 | 23.962 | 86.78 | 88.29 | 80.60 | -1586.260 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.274 | 11.191 | 23.988 | 86.16 | 88.14 | 80.76 | -162773.202 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.420 | 11.501 | 24.352 | 86.56 | 87.93 | 80.16 | -1579.766 eV | 0.86% | 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.