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) | 6.812 | 7.152 | 7.689 | 67.50 | 74.12 | 79.84 | - | - | Download CIF |
| MACE | P-1 (2) | 6.847 | 7.022 | 7.536 | 68.09 | 74.84 | 80.83 | -229.286 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.756 | 6.780 | 7.473 | 67.02 | 75.12 | 78.45 | -19880.028 kJ/mol | 1.74% | Download CIF |
| UMA Best | P-1 (2) | 6.825 | 7.159 | 7.691 | 67.51 | 74.21 | 79.81 | -228.338 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.132 | 7.171 | 7.320 | 67.48 | 79.86 | 69.53 | -229.096 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.865 | 7.027 | 7.136 | 69.96 | 79.60 | 69.14 | -19879.944 kJ/mol | 3.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.060 | 7.192 | 7.294 | 68.34 | 80.22 | 70.08 | -228.269 eV | 3.10% | 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.