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 | P43212 (96) | 12.159 | 12.159 | 19.086 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 11.793 | 11.793 | 18.013 | 90.00 | 90.00 | 90.00 | -1775.584 eV | 1.94% | Download CIF |
| MACE-OFF | P43212 (96) | 11.720 | 11.720 | 18.255 | 90.00 | 90.00 | 90.00 | -174423.711 kJ/mol | 1.93% | Download CIF |
| UMA Best | P43212 (96) | 12.159 | 12.159 | 18.798 | 90.00 | 90.00 | 90.00 | -1768.045 eV | 0.25% | Download CIF |
| GAFF+MACE | P43212 (96) | 11.894 | 11.894 | 18.161 | 90.00 | 90.00 | 90.00 | -1775.131 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 11.890 | 11.890 | 18.097 | 90.00 | 90.00 | 90.00 | -174423.434 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P43212 (96) | 11.979 | 11.979 | 18.410 | 90.00 | 90.00 | 90.00 | -1768.050 eV | 1.08% | 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.