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 | P31 (144) | 15.888 | 15.888 | 7.307 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P31 (144) | 15.509 | 15.509 | 7.012 | 90.00 | 90.00 | 120.00 | -1025.089 eV | 1.47% | Download CIF |
| MACE-OFF | P31 (144) | 15.523 | 15.523 | 7.109 | 90.00 | 90.00 | 120.00 | -112455.187 kJ/mol | 1.22% | Download CIF |
| UMA Best | P31 (144) | 15.890 | 15.890 | 7.301 | 90.00 | 90.00 | 120.00 | -1018.407 eV | 0.02% | Download CIF |
| GAFF+MACE | P31 (144) | 15.554 | 15.554 | 6.958 | 90.00 | 90.00 | 120.00 | -1025.147 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 15.650 | 15.650 | 7.009 | 90.00 | 90.00 | 120.00 | -112455.149 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P31 (144) | 15.830 | 15.830 | 7.150 | 90.00 | 90.00 | 120.00 | -1018.410 eV | 0.48% | 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.