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) | 6.407 | 10.707 | 9.930 | 90.00 | 106.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.101 | 10.252 | 9.597 | 90.00 | 103.13 | 90.00 | -409.402 eV | 2.41% | Download CIF |
| MACE-OFF | P21 (4) | 6.179 | 10.405 | 9.708 | 90.00 | 106.12 | 90.00 | -46848.703 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21 (4) | 6.408 | 10.700 | 9.930 | 90.00 | 106.93 | 90.00 | -407.234 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.010 | 10.340 | 9.469 | 90.00 | 105.39 | 90.00 | -409.377 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.180 | 10.437 | 9.602 | 90.00 | 107.23 | 90.00 | -46848.706 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 6.398 | 10.688 | 9.909 | 90.00 | 107.09 | 90.00 | -407.231 eV | 0.10% | 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.