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) | 7.746 | 7.999 | 11.835 | 78.57 | 74.11 | 61.73 | - | - | Download CIF |
| MACE | P-1 (2) | 7.713 | 7.871 | 11.835 | 86.95 | 73.54 | 62.05 | -404.257 eV | 1.20% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.740 | 7.999 | 11.791 | 78.59 | 73.58 | 61.56 | -56918.389 kJ/mol | 0.14% | Download CIF |
| UMA | P-1 (2) | 7.771 | 8.026 | 11.873 | 78.54 | 74.08 | 61.63 | -403.764 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.685 | 7.732 | 12.118 | 72.78 | 86.64 | 62.98 | -404.269 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.564 | 7.752 | 12.406 | 96.30 | 101.57 | 118.66 | -56918.349 kJ/mol | 11.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.509 | 7.759 | 12.654 | 96.40 | 100.55 | 117.33 | -403.667 eV | 11.41% | 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.