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 | Pnc2 (30) | 6.852 | 16.696 | 7.268 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnc2 (30) | 6.718 | 16.560 | 7.269 | 90.00 | 90.00 | 90.00 | -588.222 eV | 0.47% | Download CIF |
| MACE-OFF | Pnc2 (30) | 6.854 | 16.736 | 7.223 | 90.00 | 90.00 | 90.00 | -74382.042 kJ/mol | 0.15% | Download CIF |
| UMA Best | Pnc2 (30) | 6.845 | 16.710 | 7.271 | 90.00 | 90.00 | 90.00 | -585.485 eV | 0.04% | Download CIF |
| GAFF+MACE | Pnc2 (30) | 6.634 | 16.572 | 7.434 | 90.00 | 90.00 | 90.00 | -588.236 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.151 | 6.774 | 18.428 | 90.00 | 112.83 | 90.00 | -74382.019 kJ/mol | 38.34% | Download CIF |
| GAFF+UMA | Pc (7) | 7.157 | 6.787 | 18.418 | 90.00 | 112.86 | 90.00 | -585.387 eV | 38.32% | 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.