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) | 9.016 | 9.620 | 20.156 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.773 | 9.445 | 19.746 | 90.00 | 90.00 | 90.00 | -1166.613 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 8.775 | 9.374 | 19.904 | 90.00 | 90.00 | 90.00 | -187632.132 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 9.019 | 9.620 | 20.161 | 90.00 | 90.00 | 90.00 | -1159.456 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.950 | 9.267 | 19.446 | 90.00 | 90.00 | 90.00 | -1166.784 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.774 | 9.404 | 19.988 | 90.00 | 90.00 | 90.00 | -187631.960 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.100 | 9.598 | 20.193 | 90.00 | 90.00 | 90.00 | -1159.237 eV | 0.22% | 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.