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) | 7.829 | 11.425 | 28.114 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.717 | 11.231 | 27.703 | 90.00 | 90.00 | 90.00 | -1621.033 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.703 | 11.403 | 27.616 | 90.00 | 90.00 | 90.00 | -191256.187 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 7.841 | 11.448 | 27.982 | 90.00 | 90.00 | 90.00 | -1613.040 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.646 | 11.193 | 27.374 | 90.00 | 90.00 | 90.00 | -1620.807 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.668 | 11.207 | 27.159 | 90.00 | 90.00 | 90.00 | -191256.474 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.871 | 11.299 | 27.591 | 90.00 | 90.00 | 90.00 | -1613.093 eV | 0.58% | 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.