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 | P21 (4) | 10.150 | 5.782 | 14.678 | 90.00 | 108.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.165 | 5.637 | 14.540 | 90.00 | 109.17 | 90.00 | -550.818 eV | 0.68% | Download CIF |
| MACE-OFF | P21 (4) | 10.018 | 5.561 | 14.452 | 90.00 | 107.92 | 90.00 | -49063.574 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21 (4) | 10.157 | 5.786 | 14.684 | 90.00 | 108.23 | 90.00 | -547.177 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.238 | 5.503 | 15.001 | 90.00 | 109.74 | 90.00 | -550.308 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.131 | 5.616 | 14.687 | 90.00 | 108.10 | 90.00 | -49063.394 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21 (4) | 10.201 | 5.687 | 14.911 | 90.00 | 108.31 | 90.00 | -546.965 eV | 0.63% | 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.