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) | 6.602 | 10.144 | 12.973 | 90.00 | 95.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.313 | 9.894 | 12.835 | 90.00 | 94.32 | 90.00 | -557.649 eV | 1.40% | Download CIF |
| MACE-OFF | P21 (4) | 6.446 | 9.902 | 12.800 | 90.00 | 94.05 | 90.00 | -65342.827 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 6.601 | 10.140 | 12.976 | 90.00 | 95.00 | 90.00 | -555.268 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.339 | 9.874 | 12.401 | 90.00 | 95.29 | 90.00 | -557.632 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.538 | 9.985 | 12.314 | 90.00 | 95.15 | 90.00 | -65343.267 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 6.582 | 10.054 | 12.560 | 90.00 | 96.70 | 90.00 | -555.676 eV | 0.87% | 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.