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) | 14.483 | 8.660 | 15.104 | 90.00 | 90.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.553 | 8.180 | 15.668 | 90.00 | 91.39 | 90.00 | -1293.665 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 13.983 | 8.455 | 14.664 | 90.00 | 90.48 | 90.00 | -157774.062 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 14.451 | 8.632 | 15.072 | 90.00 | 90.19 | 90.00 | -1288.755 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.536 | 8.176 | 15.683 | 90.00 | 91.43 | 90.00 | -1293.668 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.030 | 8.446 | 14.573 | 90.00 | 90.38 | 90.00 | -157774.058 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.648 | 8.532 | 14.852 | 90.00 | 90.00 | 90.00 | -1288.582 eV | 0.72% | 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.