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) | 16.759 | 6.020 | 23.597 | 90.00 | 126.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.571 | 5.801 | 23.285 | 90.00 | 128.18 | 90.00 | -1244.281 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 16.421 | 5.640 | 23.688 | 90.00 | 128.06 | 90.00 | -131421.621 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 16.671 | 5.945 | 23.596 | 90.00 | 126.87 | 90.00 | -1238.249 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.585 | 5.752 | 23.254 | 90.00 | 127.90 | 90.00 | -1244.287 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.194 | 5.680 | 23.222 | 90.00 | 125.76 | 90.00 | -131421.533 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.379 | 5.872 | 23.118 | 90.00 | 124.75 | 90.00 | -1238.191 eV | 1.33% | 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.