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) | 9.601 | 13.669 | 13.764 | 101.57 | 106.04 | 104.70 | - | - | Download CIF |
| MACE | P-1 (2) | 9.275 | 13.529 | 13.624 | 103.29 | 105.93 | 103.39 | -1128.222 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 9.412 | 13.450 | 13.619 | 101.25 | 106.76 | 103.40 | -110424.924 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 9.624 | 13.700 | 13.783 | 101.57 | 106.08 | 104.69 | -1126.435 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.299 | 13.409 | 13.627 | 104.11 | 104.83 | 103.15 | -1128.260 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.347 | 13.345 | 13.582 | 102.15 | 105.45 | 103.16 | -110424.930 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.640 | 13.639 | 13.801 | 102.33 | 105.07 | 104.35 | -1126.411 eV | 0.34% | 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.