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) | 6.466 | 4.634 | 10.755 | 90.00 | 94.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.145 | 4.583 | 10.690 | 90.00 | 93.77 | 90.00 | -198.230 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 6.537 | 4.654 | 10.171 | 90.00 | 92.52 | 90.00 | -32849.427 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 6.410 | 4.652 | 10.812 | 90.00 | 94.88 | 90.00 | -198.634 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 6.134 | 4.581 | 10.670 | 90.00 | 93.12 | 90.00 | -198.226 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.601 | 3.498 | 13.347 | 90.00 | 92.49 | 90.00 | -32849.130 kJ/mol | 8.66% | Download CIF |
| GAFF+UMA | P21 (4) | 6.500 | 3.776 | 13.894 | 90.00 | 95.00 | 90.00 | -198.389 eV | 8.06% | 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.