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 | P65 (170) | 10.861 | 10.861 | 21.900 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P65 (170) | 10.856 | 10.856 | 21.888 | 90.00 | 90.00 | 120.00 | -1511.231 eV | 0.02% | Download CIF |
| MACE-OFF | P65 (170) | 10.781 | 10.781 | 21.369 | 90.00 | 90.00 | 120.00 | -156104.958 kJ/mol | 0.65% | Download CIF |
| UMA Best | P65 (170) | 10.865 | 10.865 | 21.904 | 90.00 | 90.00 | 120.00 | -1502.302 eV | 0.02% | Download CIF |
| GAFF+MACE | P65 (170) | 10.775 | 10.775 | 21.798 | 90.00 | 90.00 | 120.00 | -1511.357 eV | 0.34% | Download CIF |
| GAFF+MACE-OFF | P65 (170) | 10.740 | 10.740 | 21.444 | 90.00 | 90.00 | 120.00 | -156105.025 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P65 (170) | 10.702 | 10.702 | 22.216 | 90.00 | 90.00 | 120.00 | -1502.207 eV | 0.73% | 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.