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) | 9.165 | 9.532 | 9.757 | 69.44 | 67.61 | 77.38 | - | - | Download CIF |
| MACE | P-1 (2) | 9.086 | 9.462 | 9.579 | 70.78 | 68.34 | 77.66 | -481.070 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 9.139 | 9.159 | 9.459 | 66.82 | 71.17 | 77.28 | -47949.833 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 9.179 | 9.537 | 9.764 | 69.44 | 67.59 | 77.37 | -480.329 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.092 | 9.428 | 9.543 | 72.27 | 68.48 | 75.22 | -481.061 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.167 | 9.236 | 9.728 | 69.13 | 64.24 | 73.55 | -47949.802 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.285 | 9.608 | 10.138 | 67.34 | 64.69 | 73.24 | -480.300 eV | 1.85% | 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.