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) | 7.574 | 7.574 | 19.126 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P31 (144) | 7.517 | 7.517 | 18.884 | 90.00 | 90.00 | 120.00 | -713.802 eV | 0.46% | Download CIF |
| MACE-OFF | P31 (144) | 7.567 | 7.567 | 18.916 | 90.00 | 90.00 | 120.00 | -91804.664 kJ/mol | 0.21% | Download CIF |
| UMA Best | P31 (144) | 7.607 | 7.607 | 19.202 | 90.00 | 90.00 | 120.00 | -708.676 eV | 0.21% | Download CIF |
| GAFF+MACE | P31 (144) | 7.470 | 7.470 | 18.979 | 90.00 | 90.00 | 120.00 | -713.768 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 7.557 | 7.557 | 18.969 | 90.00 | 90.00 | 120.00 | -91804.639 kJ/mol | 0.21% | Download CIF |
| GAFF+UMA | P31 (144) | 7.580 | 7.580 | 19.416 | 90.00 | 90.00 | 120.00 | -708.643 eV | 0.28% | 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.