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) | 7.994 | 11.207 | 17.984 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.432 | 10.878 | 19.497 | 90.00 | 90.00 | 90.00 | -1085.157 eV | 3.06% | Download CIF |
| MACE-OFF | P212121 (19) | 7.743 | 10.687 | 17.638 | 90.00 | 90.00 | 90.00 | -114419.995 kJ/mol | 1.62% | Download CIF |
| UMA Best | P212121 (19) | 7.996 | 11.209 | 17.993 | 90.00 | 90.00 | 90.00 | -1079.067 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.549 | 11.039 | 18.504 | 90.00 | 90.00 | 90.00 | -1084.798 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.710 | 10.884 | 17.700 | 90.00 | 90.00 | 90.00 | -114419.925 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.823 | 11.161 | 17.934 | 90.00 | 90.00 | 90.00 | -1079.022 eV | 0.47% | 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.