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) | 7.876 | 12.114 | 12.433 | 86.91 | 76.48 | 73.20 | - | - | Download CIF |
| MACE | P-1 (2) | 7.358 | 11.419 | 12.225 | 90.23 | 97.28 | 107.54 | -702.824 eV | 7.74% | Download CIF |
| MACE-OFF | P-1 (2) | 7.861 | 11.839 | 12.089 | 88.31 | 76.11 | 75.77 | -83953.146 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 7.822 | 12.083 | 12.428 | 87.00 | 76.60 | 73.30 | -699.141 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.401 | 11.227 | 12.399 | 82.89 | 80.50 | 71.39 | -702.481 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.936 | 11.677 | 12.051 | 89.02 | 73.90 | 72.76 | -83952.946 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.844 | 11.904 | 12.266 | 88.08 | 75.15 | 73.21 | -698.888 eV | 0.81% | 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.