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) | 7.318 | 12.102 | 12.467 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.344 | 11.788 | 12.399 | 90.00 | 90.00 | 90.00 | -732.790 eV | 0.58% | Download CIF |
| MACE-OFF | P212121 (19) | 7.237 | 11.714 | 12.324 | 90.00 | 90.00 | 90.00 | -82920.824 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 7.320 | 12.109 | 12.474 | 90.00 | 90.00 | 90.00 | -729.195 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.493 | 11.520 | 12.377 | 90.00 | 90.00 | 90.00 | -732.728 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.394 | 11.486 | 12.417 | 90.00 | 90.00 | 90.00 | -82920.811 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.554 | 11.576 | 12.609 | 90.00 | 90.00 | 90.00 | -729.101 eV | 1.45% | 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.