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) | 6.809 | 11.231 | 18.819 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.949 | 10.825 | 17.541 | 90.00 | 90.00 | 90.00 | -980.957 eV | 2.08% | Download CIF |
| MACE-OFF | P212121 (19) | 6.786 | 11.055 | 17.777 | 90.00 | 90.00 | 90.00 | -104118.619 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 6.774 | 11.202 | 18.731 | 90.00 | 90.00 | 90.00 | -975.500 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.922 | 10.917 | 17.537 | 90.00 | 90.00 | 90.00 | -980.899 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.791 | 11.053 | 17.763 | 90.00 | 90.00 | 90.00 | -104118.622 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.776 | 11.198 | 18.730 | 90.00 | 90.00 | 90.00 | -975.499 eV | 0.21% | 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.