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) | 9.642 | 9.799 | 9.955 | 63.27 | 76.26 | 75.03 | - | - | Download CIF |
| MACE | P-1 (2) | 9.276 | 9.624 | 10.030 | 63.64 | 74.06 | 72.96 | -563.273 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 9.473 | 9.518 | 9.693 | 75.80 | 63.67 | 74.89 | -64909.115 kJ/mol | 3.55% | Download CIF |
| UMA Best | P-1 (2) | 9.649 | 9.803 | 9.966 | 63.32 | 76.26 | 75.03 | -561.900 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.200 | 9.675 | 10.108 | 62.84 | 74.55 | 72.39 | -563.254 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.414 | 9.619 | 9.640 | 75.42 | 63.81 | 73.21 | -64909.105 kJ/mol | 3.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.622 | 9.708 | 10.052 | 63.75 | 75.88 | 74.80 | -561.913 eV | 0.45% | 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.