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) | 6.042 | 7.392 | 13.914 | 98.66 | 97.06 | 100.30 | - | - | Download CIF |
| MACE | P-1 (2) | 6.109 | 7.875 | 13.550 | 98.91 | 95.23 | 106.84 | -417.302 eV | 2.51% | Download CIF |
| MACE-OFF | P-1 (2) | 5.964 | 7.378 | 13.777 | 98.05 | 96.56 | 100.25 | -49501.405 kJ/mol | 0.52% | Download CIF |
| UMA Best | P-1 (2) | 6.039 | 7.397 | 13.930 | 98.63 | 97.00 | 100.30 | -417.080 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.010 | 9.043 | 14.451 | 105.17 | 97.25 | 95.81 | -417.230 eV | 8.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.706 | 7.544 | 13.843 | 98.25 | 97.16 | 96.55 | -49501.412 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.975 | 7.590 | 14.280 | 101.12 | 95.98 | 99.97 | -417.090 eV | 1.43% | 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.