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 | Pna21 (33) | 9.560 | 15.899 | 11.484 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.228 | 15.904 | 11.092 | 90.00 | 90.00 | 90.00 | -1138.283 eV | 1.15% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.634 | 15.617 | 11.039 | 90.00 | 90.00 | 90.00 | -115848.152 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pna21 (33) | 9.561 | 15.907 | 11.487 | 90.00 | 90.00 | 90.00 | -1135.784 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.304 | 16.074 | 10.867 | 90.00 | 90.00 | 90.00 | -1138.161 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.627 | 15.859 | 10.960 | 90.00 | 90.00 | 90.00 | -115848.058 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.520 | 16.143 | 11.256 | 90.00 | 90.00 | 90.00 | -1135.730 eV | 0.66% | 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.