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 | P1 (1) | 9.523 | 9.796 | 13.333 | 71.92 | 85.59 | 63.64 | - | - | Download CIF |
| MACE | P1 (1) | 9.405 | 9.607 | 13.188 | 72.72 | 86.01 | 63.08 | -700.090 eV | 0.87% | Download CIF |
| MACE-OFF | P1 (1) | 9.301 | 9.560 | 12.814 | 73.08 | 86.25 | 62.52 | -68911.996 kJ/mol | 1.71% | Download CIF |
| UMA Best | P1 (1) | 9.469 | 9.732 | 13.208 | 71.90 | 85.50 | 63.19 | -697.686 eV | 0.41% | Download CIF |
| GAFF+MACE | P1 (1) | 9.268 | 9.587 | 13.263 | 73.84 | 87.67 | 62.21 | -700.089 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.130 | 9.714 | 12.972 | 72.14 | 87.09 | 62.12 | -68911.997 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P1 (1) | 9.304 | 9.881 | 13.307 | 71.20 | 86.73 | 62.44 | -697.648 eV | 0.84% | 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.