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) | 6.449 | 8.638 | 29.084 | 90.00 | 102.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.432 | 7.762 | 30.421 | 90.00 | 96.86 | 90.00 | -1046.085 eV | 3.01% | Download CIF |
| MACE-OFF | P21/c (14) | 6.290 | 8.327 | 28.626 | 90.00 | 102.14 | 90.00 | -108226.928 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 6.450 | 8.637 | 29.096 | 90.00 | 102.30 | 90.00 | -1043.056 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.078 | 8.495 | 29.813 | 90.00 | 99.43 | 90.00 | -1045.779 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.716 | 8.999 | 28.185 | 90.00 | 93.22 | 90.00 | -108226.755 kJ/mol | 3.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.814 | 9.224 | 28.283 | 90.00 | 93.26 | 90.00 | -1042.973 eV | 4.07% | 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.