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) | 4.932 | 15.331 | 19.576 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.848 | 14.880 | 19.758 | 90.00 | 90.00 | 90.00 | -980.407 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 4.774 | 14.886 | 19.329 | 90.00 | 90.00 | 90.00 | -118487.640 kJ/mol | 1.23% | Download CIF |
| UMA Best | P212121 (19) | 4.853 | 15.251 | 19.655 | 90.00 | 90.00 | 90.00 | -977.691 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.840 | 14.905 | 19.479 | 90.00 | 90.00 | 90.00 | -980.349 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.719 | 15.098 | 19.206 | 90.00 | 90.00 | 90.00 | -118487.631 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.770 | 15.595 | 19.446 | 90.00 | 90.00 | 90.00 | -977.637 eV | 0.95% | 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.