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) | 10.593 | 12.426 | 17.099 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.117 | 11.457 | 16.427 | 90.00 | 90.00 | 90.00 | -1448.712 eV | 2.70% | Download CIF |
| MACE-OFF | P212121 (19) | 10.061 | 11.989 | 16.498 | 90.00 | 90.00 | 90.00 | -150194.969 kJ/mol | 2.01% | Download CIF |
| UMA Best | P212121 (19) | 10.514 | 12.221 | 16.895 | 90.00 | 90.00 | 90.00 | -1445.356 eV | 0.60% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.118 | 11.628 | 16.343 | 90.00 | 90.00 | 90.00 | -1448.091 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.199 | 11.991 | 16.609 | 90.00 | 90.00 | 90.00 | -150194.595 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.330 | 12.187 | 16.691 | 90.00 | 90.00 | 90.00 | -1445.231 eV | 1.13% | 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.