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) | 18.906 | 8.922 | 10.416 | 90.00 | 100.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.208 | 8.922 | 10.089 | 90.00 | 95.97 | 90.00 | -1134.214 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 18.675 | 8.851 | 10.252 | 90.00 | 100.19 | 90.00 | -132947.350 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 18.896 | 9.047 | 10.506 | 90.00 | 100.72 | 90.00 | -1126.396 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.203 | 8.954 | 10.047 | 90.00 | 96.08 | 90.00 | -1134.205 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.335 | 8.934 | 10.098 | 90.00 | 99.81 | 90.00 | -132947.417 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.833 | 9.034 | 10.487 | 90.00 | 99.96 | 90.00 | -1126.346 eV | 0.43% | 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.