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) | 7.444 | 7.771 | 15.110 | 97.59 | 93.84 | 113.55 | - | - | Download CIF |
| MACE | P-1 (2) | 7.439 | 8.006 | 14.709 | 98.64 | 95.79 | 116.36 | -523.397 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.287 | 7.697 | 14.938 | 98.04 | 94.46 | 113.75 | -69242.069 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 7.447 | 7.778 | 15.135 | 97.58 | 93.86 | 113.55 | -522.983 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.607 | 7.921 | 14.704 | 98.62 | 97.12 | 117.37 | -523.421 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.281 | 7.693 | 14.943 | 97.58 | 96.10 | 113.47 | -69242.054 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.406 | 7.776 | 15.103 | 97.66 | 96.10 | 110.88 | -522.944 eV | 0.57% | 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.