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) | 5.318 | 9.801 | 24.185 | 90.00 | 92.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.504 | 9.295 | 25.353 | 90.00 | 98.42 | 90.00 | -891.712 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 5.128 | 9.752 | 24.153 | 90.00 | 91.94 | 90.00 | -89240.858 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 5.343 | 9.839 | 24.277 | 90.00 | 92.65 | 90.00 | -889.070 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 5.797 | 8.118 | 27.605 | 90.00 | 95.47 | 90.00 | -891.881 eV | 6.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.156 | 8.713 | 27.595 | 90.00 | 97.66 | 90.00 | -89240.514 kJ/mol | 5.19% | Download CIF |
| GAFF+UMA | P21 (4) | 5.299 | 8.970 | 27.123 | 90.00 | 91.87 | 90.00 | -888.833 eV | 3.56% | 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.