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) | 6.445 | 10.233 | 12.608 | 102.72 | 98.02 | 97.97 | - | - | Download CIF |
| MACE | P-1 (2) | 6.017 | 9.442 | 12.454 | 106.70 | 96.16 | 93.63 | -513.548 eV | 3.54% | Download CIF |
| MACE-OFF | P-1 (2) | 6.154 | 9.986 | 12.239 | 103.10 | 97.14 | 97.60 | -51041.010 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 6.421 | 10.201 | 12.578 | 102.77 | 97.83 | 98.15 | -511.881 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.074 | 9.055 | 12.690 | 105.53 | 96.54 | 93.56 | -513.448 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.128 | 9.518 | 12.560 | 104.68 | 97.00 | 96.69 | -51040.999 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.338 | 9.686 | 12.813 | 104.00 | 97.98 | 96.37 | -511.790 eV | 1.71% | 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.