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) | 10.030 | 12.726 | 11.403 | 90.00 | 98.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.746 | 12.400 | 11.386 | 90.00 | 100.05 | 90.00 | -965.453 eV | 1.03% | Download CIF |
| MACE-OFF | P21 (4) | 9.796 | 12.406 | 11.212 | 90.00 | 98.63 | 90.00 | -100145.719 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21 (4) | 9.998 | 12.680 | 11.379 | 90.00 | 98.88 | 90.00 | -961.632 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 9.709 | 12.306 | 11.335 | 90.00 | 98.07 | 90.00 | -965.371 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.652 | 12.235 | 11.195 | 90.00 | 97.18 | 90.00 | -100145.859 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 9.810 | 12.432 | 11.355 | 90.00 | 97.15 | 90.00 | -961.595 eV | 0.99% | 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.