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) | 6.875 | 15.112 | 7.422 | 90.00 | 111.50 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.488 | 14.008 | 7.277 | 90.00 | 111.06 | 90.00 | -464.895 eV | 2.52% | Download CIF |
| MACE-OFF | P21 (4) | 6.678 | 14.809 | 7.315 | 90.00 | 111.40 | 90.00 | -56037.413 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 6.860 | 15.106 | 7.414 | 90.00 | 111.45 | 90.00 | -463.359 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 6.496 | 14.028 | 7.345 | 90.00 | 110.05 | 90.00 | -464.884 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.708 | 14.612 | 7.459 | 90.00 | 110.76 | 90.00 | -56037.413 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 6.797 | 14.768 | 7.507 | 90.00 | 110.84 | 90.00 | -463.300 eV | 0.82% | 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.