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) | 7.653 | 13.070 | 24.356 | 90.00 | 95.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.372 | 12.838 | 24.372 | 90.00 | 96.46 | 90.00 | -1693.324 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 7.580 | 12.874 | 24.208 | 90.00 | 95.79 | 90.00 | -177547.640 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21 (4) | 7.654 | 13.072 | 24.363 | 90.00 | 95.67 | 90.00 | -1684.998 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.205 | 12.848 | 25.101 | 90.00 | 96.79 | 90.00 | -1693.761 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.476 | 12.854 | 24.070 | 90.00 | 96.20 | 90.00 | -177547.798 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 7.617 | 13.102 | 24.308 | 90.00 | 96.19 | 90.00 | -1684.896 eV | 0.20% | 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.