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 | Pbcn (60) | 6.674 | 10.493 | 16.816 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 6.400 | 10.183 | 16.285 | 90.00 | 90.00 | 90.00 | -759.889 eV | 1.70% | Download CIF |
| MACE-OFF | Pbcn (60) | 6.590 | 10.209 | 16.551 | 90.00 | 90.00 | 90.00 | -87231.419 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pbcn (60) | 6.674 | 10.490 | 16.831 | 90.00 | 90.00 | 90.00 | -752.798 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.406 | 6.070 | 13.101 | 90.00 | 105.77 | 90.00 | -759.064 eV | 28.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.239 | 6.314 | 12.566 | 90.00 | 106.99 | 90.00 | -87230.323 kJ/mol | 33.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.725 | 6.357 | 12.788 | 90.00 | 107.71 | 90.00 | -751.236 eV | 34.81% | 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.