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 | P-1 (2) | 6.565 | 12.968 | 13.355 | 89.03 | 87.71 | 86.82 | - | - | Download CIF |
| MACE | P-1 (2) | 6.766 | 12.414 | 13.797 | 97.34 | 92.81 | 95.48 | -758.330 eV | 3.82% | Download CIF |
| MACE-OFF | P-1 (2) | 6.517 | 12.761 | 13.191 | 89.36 | 87.90 | 87.77 | -102330.522 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 6.571 | 12.974 | 13.365 | 89.04 | 87.69 | 86.82 | -756.252 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.752 | 12.340 | 13.836 | 99.99 | 92.29 | 90.76 | -758.376 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.629 | 12.724 | 13.050 | 89.27 | 89.35 | 87.96 | -102330.532 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.753 | 12.947 | 13.118 | 88.41 | 89.70 | 87.33 | -756.201 eV | 1.09% | 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.