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) | 11.568 | 10.373 | 13.804 | 90.00 | 113.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.056 | 10.422 | 13.659 | 90.00 | 112.92 | 90.00 | -997.345 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 11.434 | 10.180 | 13.589 | 90.00 | 113.74 | 90.00 | -108113.101 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 11.515 | 10.330 | 13.824 | 90.00 | 113.31 | 90.00 | -993.021 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 11.083 | 10.432 | 13.368 | 90.00 | 112.17 | 90.00 | -997.220 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.459 | 10.056 | 13.132 | 90.00 | 112.58 | 90.00 | -108113.154 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 11.634 | 10.200 | 13.415 | 90.00 | 112.35 | 90.00 | -992.945 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.