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) | 16.498 | 7.930 | 24.270 | 90.00 | 90.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.314 | 7.828 | 23.878 | 90.00 | 90.46 | 90.00 | -2111.649 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 16.234 | 7.460 | 24.239 | 90.00 | 90.67 | 90.00 | -220196.604 kJ/mol | 1.30% | Download CIF |
| UMA | P21/c (14) | 16.536 | 7.755 | 24.179 | 90.00 | 90.38 | 90.00 | -2099.078 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.336 | 7.676 | 24.121 | 90.00 | 90.16 | 90.00 | -2111.662 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.307 | 7.336 | 24.403 | 90.00 | 90.45 | 90.00 | -220196.575 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 16.383 | 7.831 | 24.054 | 90.00 | 91.23 | 90.00 | -2098.499 eV | 0.50% | 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.