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 (4) | 14.568 | 5.955 | 18.364 | 90.00 | 94.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.555 | 5.988 | 18.386 | 90.00 | 94.02 | 90.00 | -1089.859 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 14.149 | 5.772 | 18.149 | 90.00 | 94.99 | 90.00 | -104682.089 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21 (4) | 14.573 | 5.957 | 18.371 | 90.00 | 94.05 | 90.00 | -1082.305 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 13.555 | 5.985 | 18.386 | 90.00 | 94.34 | 90.00 | -1089.846 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.142 | 5.777 | 18.165 | 90.00 | 95.25 | 90.00 | -104682.076 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21 (4) | 14.411 | 5.936 | 18.506 | 90.00 | 94.52 | 90.00 | -1082.263 eV | 0.41% | 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.