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 | P21/c (14) | 10.243 | 14.167 | 15.906 | 90.00 | 102.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.089 | 13.844 | 15.781 | 90.00 | 104.32 | 90.00 | -1480.284 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 9.948 | 14.012 | 15.314 | 90.00 | 101.71 | 90.00 | -158212.549 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 10.132 | 14.125 | 15.908 | 90.00 | 102.03 | 90.00 | -1474.040 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.532 | 13.536 | 16.034 | 90.00 | 105.64 | 90.00 | -1480.501 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.079 | 13.830 | 15.310 | 90.00 | 101.75 | 90.00 | -158212.394 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.386 | 13.942 | 15.279 | 90.00 | 101.08 | 90.00 | -1473.466 eV | 1.25% | 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.