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) | 4.684 | 10.292 | 11.963 | 90.00 | 98.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.728 | 10.332 | 11.933 | 90.00 | 101.59 | 90.00 | -375.546 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 4.242 | 10.930 | 11.672 | 90.00 | 99.68 | 90.00 | -41243.509 kJ/mol | 3.09% | Download CIF |
| UMA Best | P21/c (14) | 4.686 | 10.299 | 11.979 | 90.00 | 98.83 | 90.00 | -374.344 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.656 | 8.941 | 12.485 | 90.00 | 115.49 | 90.00 | -374.927 eV | 7.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.478 | 8.539 | 11.931 | 90.00 | 114.60 | 90.00 | -41243.447 kJ/mol | 7.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.620 | 8.868 | 12.621 | 90.00 | 116.21 | 90.00 | -374.032 eV | 8.16% | 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.