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) | 3.890 | 20.385 | 12.750 | 90.00 | 90.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.877 | 20.222 | 12.685 | 90.00 | 90.12 | 90.00 | -671.953 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 3.714 | 20.030 | 12.478 | 90.00 | 92.68 | 90.00 | -90900.132 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 3.892 | 20.471 | 12.758 | 90.00 | 90.13 | 90.00 | -668.613 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.715 | 19.650 | 13.231 | 90.00 | 91.32 | 90.00 | -671.958 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.729 | 19.777 | 12.647 | 90.00 | 92.24 | 90.00 | -90900.098 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.886 | 19.781 | 13.418 | 90.00 | 92.48 | 90.00 | -668.395 eV | 1.61% | 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.