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 (4) | 16.214 | 9.550 | 18.340 | 90.00 | 114.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.859 | 9.579 | 17.513 | 90.00 | 112.65 | 90.00 | -1713.067 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 16.210 | 9.334 | 18.148 | 90.00 | 115.37 | 90.00 | -193378.574 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 16.218 | 9.550 | 18.344 | 90.00 | 114.30 | 90.00 | -1704.908 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 15.899 | 9.552 | 17.500 | 90.00 | 113.03 | 90.00 | -1713.061 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 16.451 | 9.266 | 18.275 | 90.00 | 116.38 | 90.00 | -193378.490 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 16.467 | 9.390 | 18.376 | 90.00 | 116.09 | 90.00 | -1704.790 eV | 0.74% | 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.