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) | 7.022 | 19.019 | 19.187 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.022 | 19.068 | 19.181 | 90.00 | 90.00 | 90.00 | -1713.318 eV | 0.05% | Download CIF |
| MACE-OFF | P212121 (19) | 6.649 | 18.728 | 19.242 | 90.00 | 90.00 | 90.00 | -191054.621 kJ/mol | 1.19% | Download CIF |
| UMA | P212121 (19) | 7.018 | 19.064 | 19.176 | 90.00 | 90.00 | 90.00 | -1707.650 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.999 | 18.840 | 19.253 | 90.00 | 90.00 | 90.00 | -1713.372 eV | 0.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.671 | 18.603 | 19.228 | 90.00 | 90.00 | 90.00 | -191054.607 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.951 | 18.636 | 19.323 | 90.00 | 90.00 | 90.00 | -1707.499 eV | 0.62% | 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.