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 (4) | 11.148 | 7.330 | 18.596 | 90.00 | 95.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.611 | 6.849 | 18.325 | 90.00 | 97.44 | 90.00 | -910.060 eV | 2.35% | Download CIF |
| MACE-OFF | P21 (4) | 9.948 | 6.331 | 17.256 | 90.00 | 97.46 | 90.00 | -120838.711 kJ/mol | 5.48% | Download CIF |
| UMA Best | P21 (4) | 11.123 | 7.318 | 18.585 | 90.00 | 95.01 | 90.00 | -906.724 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 10.751 | 7.123 | 18.299 | 90.00 | 95.86 | 90.00 | -909.570 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.820 | 7.092 | 17.870 | 90.00 | 95.23 | 90.00 | -121886.252 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 11.089 | 7.308 | 18.532 | 90.00 | 95.05 | 90.00 | -906.704 eV | 0.20% | 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.