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) | 10.372 | 16.021 | 24.516 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.302 | 15.480 | 24.082 | 90.00 | 90.00 | 90.00 | -2710.875 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 10.295 | 15.903 | 24.235 | 90.00 | 90.00 | 90.00 | -275431.656 kJ/mol | 0.44% | Download CIF |
| UMA Best | P212121 (19) | 10.373 | 16.023 | 24.518 | 90.00 | 90.00 | 90.00 | -2699.647 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.871 | 14.549 | 24.018 | 90.00 | 90.00 | 90.00 | -2711.544 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.256 | 15.569 | 23.852 | 90.00 | 90.00 | 90.00 | -275431.399 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.351 | 15.945 | 24.308 | 90.00 | 90.00 | 90.00 | -2698.779 eV | 0.25% | 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.