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 | P-1 (2) | 10.090 | 11.604 | 14.473 | 83.72 | 76.78 | 73.70 | - | - | Download CIF |
| MACE | P-1 (2) | 10.057 | 11.446 | 14.469 | 84.15 | 76.37 | 74.19 | -1046.345 eV | 0.41% | Download CIF |
| MACE-OFF | P-1 (2) | 9.920 | 11.410 | 14.288 | 83.99 | 77.13 | 73.31 | -100904.963 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 10.095 | 11.607 | 14.478 | 83.71 | 76.79 | 73.70 | -1045.202 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.052 | 11.291 | 14.563 | 85.30 | 75.87 | 74.55 | -1046.363 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.949 | 11.437 | 14.140 | 83.32 | 77.39 | 71.82 | -100904.951 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.135 | 11.560 | 14.361 | 83.00 | 76.46 | 72.65 | -1045.200 eV | 0.46% | 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.