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) | 8.346 | 12.968 | 13.094 | 65.94 | 87.37 | 81.31 | - | - | Download CIF |
| MACE | P-1 (2) | 8.509 | 12.986 | 13.554 | 64.28 | 87.42 | 81.45 | -953.214 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 8.231 | 12.808 | 12.892 | 66.30 | 87.69 | 81.09 | -127352.635 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 8.468 | 13.063 | 13.293 | 65.75 | 87.46 | 81.42 | -950.689 eV | 0.66% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.549 | 12.901 | 13.432 | 65.61 | 87.66 | 81.21 | -953.020 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.196 | 12.721 | 13.047 | 66.64 | 87.42 | 80.88 | -127352.485 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.513 | 12.873 | 13.304 | 66.38 | 87.49 | 81.15 | -950.599 eV | 0.79% | 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.