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) | 6.262 | 10.508 | 12.874 | 82.79 | 80.41 | 73.33 | - | - | Download CIF |
| MACE | P-1 (2) | 6.102 | 10.429 | 12.564 | 82.46 | 80.60 | 74.02 | -536.033 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 6.168 | 10.264 | 12.556 | 82.84 | 79.81 | 73.09 | -58210.523 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 6.208 | 10.460 | 12.743 | 82.73 | 80.54 | 73.32 | -534.892 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.249 | 10.839 | 11.929 | 104.93 | 97.29 | 93.12 | -535.632 eV | 7.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.130 | 10.530 | 12.205 | 72.28 | 79.29 | 89.54 | -58210.166 kJ/mol | 3.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.240 | 10.784 | 12.279 | 107.29 | 99.36 | 91.27 | -534.536 eV | 6.95% | 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.