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) | 10.641 | 11.080 | 21.868 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.138 | 11.015 | 21.534 | 90.00 | 90.00 | 90.00 | -1642.591 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 10.361 | 10.983 | 21.764 | 90.00 | 90.00 | 90.00 | -193111.192 kJ/mol | 0.66% | Download CIF |
| UMA Best | P212121 (19) | 10.642 | 11.083 | 21.873 | 90.00 | 90.00 | 90.00 | -1638.951 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.146 | 10.875 | 21.574 | 90.00 | 90.00 | 90.00 | -1642.634 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.418 | 10.886 | 21.696 | 90.00 | 90.00 | 90.00 | -193111.141 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.653 | 10.839 | 21.779 | 90.00 | 90.00 | 90.00 | -1638.777 eV | 0.45% | 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.