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) | 9.297 | 10.914 | 12.746 | 87.15 | 69.58 | 73.54 | - | - | Download CIF |
| MACE | P-1 (2) | 9.168 | 10.752 | 12.650 | 82.05 | 69.28 | 74.26 | -798.536 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 9.120 | 10.774 | 12.439 | 87.56 | 69.52 | 73.03 | -89439.649 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 9.275 | 10.890 | 12.716 | 87.17 | 69.62 | 73.58 | -795.617 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.057 | 10.889 | 12.467 | 81.99 | 71.51 | 73.35 | -798.546 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.951 | 10.929 | 12.554 | 88.25 | 69.34 | 72.64 | -89439.640 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.078 | 11.037 | 12.741 | 80.36 | 69.23 | 73.27 | -795.580 eV | 1.27% | 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.