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) | 8.024 | 8.221 | 19.436 | 78.05 | 85.50 | 86.15 | - | - | Download CIF |
| MACE | P-1 (2) | 8.028 | 8.154 | 19.174 | 101.27 | 90.12 | 95.82 | -856.093 eV | 3.84% | Download CIF |
| MACE-OFF | P-1 (2) | 7.690 | 8.087 | 18.890 | 79.00 | 86.40 | 85.72 | -75523.580 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 7.954 | 8.200 | 19.315 | 78.30 | 85.91 | 86.08 | -853.478 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.309 | 8.658 | 19.565 | 102.26 | 90.52 | 96.77 | -855.936 eV | 6.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.165 | 8.744 | 19.106 | 77.77 | 89.07 | 80.45 | -75523.304 kJ/mol | 4.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.345 | 8.933 | 19.283 | 101.54 | 90.06 | 98.56 | -853.311 eV | 6.73% | 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.