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) | 8.819 | 10.720 | 11.099 | 87.51 | 69.18 | 84.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.671 | 10.518 | 11.013 | 87.30 | 69.54 | 83.41 | -656.878 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 8.711 | 10.677 | 10.949 | 87.56 | 69.31 | 84.39 | -83843.540 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 8.826 | 10.727 | 11.109 | 87.52 | 69.21 | 84.07 | -653.616 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.731 | 10.525 | 10.695 | 88.85 | 80.52 | 72.69 | -656.859 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.762 | 10.394 | 10.903 | 89.51 | 81.73 | 71.73 | -83843.511 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.878 | 10.546 | 11.011 | 90.32 | 98.93 | 107.80 | -653.494 eV | 5.72% | 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.