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 | P21/c (14) | 14.403 | 9.858 | 12.825 | 90.00 | 93.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.210 | 9.235 | 12.671 | 90.00 | 95.87 | 90.00 | -1266.799 eV | 3.53% | Download CIF |
| MACE-OFF | P21/c (14) | 14.568 | 9.547 | 12.666 | 90.00 | 92.66 | 90.00 | -146834.618 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 14.411 | 9.864 | 12.831 | 90.00 | 93.84 | 90.00 | -1261.457 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.466 | 9.347 | 12.553 | 90.00 | 93.83 | 90.00 | -1267.035 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.594 | 9.589 | 13.015 | 90.00 | 101.55 | 90.00 | -146834.192 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.675 | 9.867 | 13.087 | 90.00 | 99.40 | 90.00 | -1260.936 eV | 1.19% | 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.