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) | 6.528 | 6.528 | 13.556 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P31 (144) | 6.375 | 6.375 | 13.297 | 90.00 | 90.00 | 120.00 | -339.192 eV | 1.10% | Download CIF |
| MACE-OFF | P31 (144) | 6.521 | 6.521 | 13.330 | 90.00 | 90.00 | 120.00 | -45055.180 kJ/mol | 0.31% | Download CIF |
| UMA Best | P31 (144) | 6.534 | 6.534 | 13.434 | 90.00 | 90.00 | 120.00 | -337.307 eV | 0.18% | Download CIF |
| GAFF+MACE | P31 (144) | 6.271 | 6.271 | 13.602 | 90.00 | 90.00 | 120.00 | -339.261 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 6.475 | 6.475 | 13.561 | 90.00 | 90.00 | 120.00 | -45055.149 kJ/mol | 0.28% | Download CIF |
| GAFF+UMA | P31 (144) | 6.468 | 6.468 | 14.100 | 90.00 | 90.00 | 120.00 | -337.034 eV | 0.97% | 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.