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) | 12.025 | 11.238 | 14.684 | 90.00 | 123.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.168 | 12.336 | 14.059 | 90.00 | 125.24 | 90.00 | -1109.805 eV | 3.67% | Download CIF |
| MACE-OFF | P21/c (14) | 11.389 | 10.821 | 14.244 | 90.00 | 121.66 | 90.00 | -132826.254 kJ/mol | 2.18% | Download CIF |
| UMA Best | P21/c (14) | 11.978 | 11.021 | 14.651 | 90.00 | 123.55 | 90.00 | -1104.861 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.169 | 12.358 | 14.104 | 90.00 | 125.65 | 90.00 | -1109.809 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.450 | 10.647 | 14.326 | 90.00 | 121.67 | 90.00 | -132826.247 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.992 | 10.858 | 14.709 | 90.00 | 123.12 | 90.00 | -1104.863 eV | 0.69% | 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.