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) | 4.687 | 10.994 | 12.025 | 90.00 | 91.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.684 | 10.673 | 11.575 | 90.00 | 91.04 | 90.00 | -411.243 eV | 1.13% | Download CIF |
| MACE-OFF | P21 (4) | 4.613 | 10.759 | 11.773 | 90.00 | 90.96 | 90.00 | -49512.578 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 4.688 | 11.003 | 12.034 | 90.00 | 91.06 | 90.00 | -409.723 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 4.700 | 10.568 | 11.546 | 90.00 | 91.48 | 90.00 | -411.243 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.635 | 10.600 | 11.564 | 90.00 | 92.93 | 90.00 | -49512.419 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 4.705 | 10.790 | 11.789 | 90.00 | 93.23 | 90.00 | -409.670 eV | 0.89% | 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.