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) | 11.949 | 13.229 | 15.797 | 114.74 | 99.04 | 104.64 | - | - | Download CIF |
| MACE | P-1 (2) | 11.571 | 12.968 | 15.376 | 105.22 | 111.12 | 102.56 | -1358.847 eV | 3.49% | Download CIF |
| MACE-OFF | P-1 (2) | 11.641 | 12.724 | 15.293 | 65.70 | 68.71 | 75.65 | -149374.737 kJ/mol | 11.63% | Download CIF |
| UMA Best | P-1 (2) | 11.914 | 13.199 | 15.753 | 114.76 | 99.07 | 104.57 | -1351.772 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.648 | 13.224 | 15.007 | 64.95 | 68.32 | 79.30 | -1358.837 eV | 11.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.675 | 12.926 | 14.783 | 65.81 | 68.74 | 79.18 | -149374.700 kJ/mol | 11.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.743 | 13.586 | 14.891 | 65.78 | 68.88 | 78.11 | -1351.654 eV | 11.48% | 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.