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) | 7.881 | 7.113 | 15.343 | 90.00 | 101.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.861 | 7.098 | 15.270 | 90.00 | 101.31 | 90.00 | -571.709 eV | 0.17% | Download CIF |
| MACE-OFF | P21 (4) | 7.744 | 6.963 | 15.465 | 90.00 | 99.71 | 90.00 | -65528.136 kJ/mol | 0.91% | Download CIF |
| UMA | P21 (4) | 7.894 | 7.121 | 15.369 | 90.00 | 100.88 | 90.00 | -569.275 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 7.978 | 6.958 | 14.966 | 90.00 | 102.95 | 90.00 | -571.867 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.769 | 6.904 | 15.490 | 90.00 | 100.82 | 90.00 | -65528.129 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.877 | 7.106 | 15.360 | 90.00 | 101.21 | 90.00 | -569.251 eV | 0.05% | 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.