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) | 8.003 | 11.253 | 18.461 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.409 | 11.229 | 17.581 | 90.00 | 90.00 | 90.00 | -1098.570 eV | 2.07% | Download CIF |
| MACE-OFF | P212121 (19) | 7.765 | 11.012 | 17.778 | 90.00 | 90.00 | 90.00 | -131123.131 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 7.929 | 11.265 | 18.134 | 90.00 | 90.00 | 90.00 | -1092.186 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.386 | 11.052 | 17.506 | 90.00 | 90.00 | 90.00 | -1098.695 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.742 | 11.045 | 17.831 | 90.00 | 90.00 | 90.00 | -131123.114 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.888 | 11.278 | 18.186 | 90.00 | 90.00 | 90.00 | -1092.084 eV | 0.52% | 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.