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) | 9.128 | 14.707 | 16.272 | 69.29 | 87.36 | 76.12 | - | - | Download CIF |
| MACE | P-1 (2) | 8.938 | 14.604 | 16.472 | 69.01 | 87.72 | 76.54 | -1297.149 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 9.012 | 15.023 | 15.452 | 70.08 | 88.60 | 75.47 | -143160.415 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 9.135 | 14.725 | 16.285 | 69.28 | 87.35 | 76.08 | -1290.129 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.910 | 14.561 | 16.651 | 69.62 | 84.95 | 76.65 | -1297.066 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.084 | 14.485 | 16.259 | 73.18 | 81.32 | 76.50 | -143160.097 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.265 | 14.507 | 16.595 | 73.50 | 81.49 | 76.55 | -1289.845 eV | 1.78% | 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.