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) | 13.652 | 7.442 | 14.498 | 90.00 | 93.82 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.652 | 7.442 | 14.498 | 90.00 | 93.82 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 13.610 | 7.370 | 13.960 | 90.00 | 92.39 | 90.00 | -139133.223 kJ/mol | 0.96% | Download CIF |
| UMA | P21/c (14) | 13.694 | 7.529 | 14.619 | 90.00 | 93.69 | 90.00 | -937.654 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.087 | 9.382 | 11.743 | 90.00 | 95.35 | 90.00 | -931.560 eV | 8.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.644 | 9.674 | 10.845 | 90.00 | 102.59 | 90.00 | -139130.391 kJ/mol | 11.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.221 | 9.639 | 12.425 | 90.00 | 100.11 | 90.00 | -935.160 eV | 8.58% | 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.