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) | 5.565 | 14.833 | 8.720 | 90.00 | 102.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.377 | 14.850 | 8.627 | 90.00 | 101.28 | 90.00 | -462.928 eV | 0.83% | Download CIF |
| MACE-OFF | P21 (4) | 5.266 | 14.502 | 8.549 | 90.00 | 102.73 | 90.00 | -49042.008 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21 (4) | 5.556 | 14.832 | 8.710 | 90.00 | 102.15 | 90.00 | -460.892 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.357 | 14.908 | 8.616 | 90.00 | 101.05 | 90.00 | -462.828 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.318 | 14.453 | 8.450 | 90.00 | 102.13 | 90.00 | -49042.010 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 5.525 | 14.835 | 8.499 | 90.00 | 101.76 | 90.00 | -460.842 eV | 0.57% | 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.