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) | 9.724 | 5.631 | 16.284 | 90.00 | 92.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.604 | 5.582 | 15.833 | 90.00 | 92.21 | 90.00 | -611.682 eV | 0.83% | Download CIF |
| MACE-OFF | P21 (4) | 9.314 | 5.523 | 16.070 | 90.00 | 90.70 | 90.00 | -72521.782 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21 (4) | 9.731 | 5.633 | 16.305 | 90.00 | 91.99 | 90.00 | -610.501 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.575 | 5.249 | 17.256 | 90.00 | 92.24 | 90.00 | -611.908 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.338 | 5.472 | 16.435 | 90.00 | 93.38 | 90.00 | -72521.699 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 9.833 | 5.519 | 16.576 | 90.00 | 93.14 | 90.00 | -610.188 eV | 0.92% | 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.