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) | 4.760 | 6.388 | 39.586 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 4.761 | 6.390 | 39.453 | 90.00 | 90.00 | 90.00 | -841.709 eV | 0.07% | Download CIF |
| MACE-OFF | P212121 (19) | 4.896 | 6.430 | 35.354 | 90.00 | 90.00 | 90.00 | -105344.532 kJ/mol | 2.37% | Download CIF |
| UMA | P212121 (19) | 4.740 | 6.378 | 39.407 | 90.00 | 90.00 | 90.00 | -838.911 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.756 | 6.562 | 37.714 | 90.00 | 90.00 | 90.00 | -841.565 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.705 | 6.550 | 37.114 | 90.00 | 90.00 | 90.00 | -105344.271 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.724 | 6.584 | 38.009 | 90.00 | 90.00 | 90.00 | -838.744 eV | 1.30% | 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.