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) | 8.078 | 10.966 | 15.082 | 71.05 | 82.41 | 84.72 | - | - | Download CIF |
| MACE | P-1 (2) | 7.857 | 10.760 | 14.858 | 70.19 | 81.56 | 84.79 | -815.332 eV | 1.18% | Download CIF |
| MACE-OFF | P-1 (2) | 7.946 | 10.734 | 14.849 | 72.24 | 83.28 | 87.69 | -97132.175 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 8.036 | 10.967 | 14.984 | 70.84 | 82.46 | 85.08 | -811.681 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.934 | 10.595 | 14.756 | 71.00 | 82.54 | 84.18 | -815.336 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.322 | 10.213 | 14.243 | 73.58 | 84.93 | 82.88 | -97132.125 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.448 | 10.399 | 14.557 | 72.37 | 84.17 | 81.87 | -811.523 eV | 2.75% | 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.