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 | P21/c (14) | 6.746 | 12.529 | 15.556 | 90.00 | 91.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.454 | 12.544 | 15.850 | 90.00 | 91.67 | 90.00 | -898.540 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 6.632 | 12.421 | 14.745 | 90.00 | 93.75 | 90.00 | -99685.045 kJ/mol | 1.47% | Download CIF |
| UMA | P21/c (14) | 6.661 | 12.490 | 15.290 | 90.00 | 92.80 | 90.00 | -894.456 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.079 | 12.725 | 16.514 | 90.00 | 93.38 | 90.00 | -898.124 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.593 | 12.261 | 14.775 | 90.00 | 94.42 | 90.00 | -99685.069 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.689 | 12.526 | 15.249 | 90.00 | 92.74 | 90.00 | -894.383 eV | 0.56% | 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.