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/c (14) | 10.503 | 6.743 | 16.452 | 90.00 | 94.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.496 | 7.055 | 16.007 | 90.00 | 92.24 | 90.00 | -815.690 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 10.357 | 6.640 | 16.297 | 90.00 | 94.56 | 90.00 | -89084.725 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 10.509 | 6.745 | 16.460 | 90.00 | 94.06 | 90.00 | -811.107 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.496 | 7.177 | 15.871 | 90.00 | 92.46 | 90.00 | -815.708 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.061 | 6.677 | 16.374 | 90.00 | 94.15 | 90.00 | -89084.677 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.283 | 6.807 | 16.621 | 90.00 | 93.11 | 90.00 | -811.071 eV | 0.77% | 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.