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 | P212121 (19) | 7.646 | 10.212 | 22.500 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.542 | 10.133 | 22.425 | 90.00 | 90.00 | 90.00 | -1235.403 eV | 0.41% | Download CIF |
| MACE-OFF | P212121 (19) | 7.562 | 9.825 | 22.272 | 90.00 | 90.00 | 90.00 | -133178.836 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 7.648 | 10.214 | 22.508 | 90.00 | 90.00 | 90.00 | -1229.129 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.501 | 10.239 | 22.499 | 90.00 | 90.00 | 90.00 | -1235.207 eV | 0.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.522 | 10.022 | 22.441 | 90.00 | 90.00 | 90.00 | -133178.713 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.599 | 10.270 | 22.682 | 90.00 | 90.00 | 90.00 | -1229.024 eV | 0.33% | 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.