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 | P212121 (19) | 6.301 | 15.490 | 23.775 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.374 | 14.654 | 23.208 | 90.00 | 90.00 | 90.00 | -1536.362 eV | 1.49% | Download CIF |
| MACE-OFF | P212121 (19) | 6.147 | 15.130 | 23.289 | 90.00 | 90.00 | 90.00 | -190627.282 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 6.302 | 15.493 | 23.782 | 90.00 | 90.00 | 90.00 | -1530.040 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.380 | 14.608 | 23.318 | 90.00 | 90.00 | 90.00 | -1536.424 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.147 | 15.184 | 23.101 | 90.00 | 90.00 | 90.00 | -190627.293 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.306 | 15.704 | 23.418 | 90.00 | 90.00 | 90.00 | -1529.909 eV | 0.50% | 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.