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) | 8.306 | 17.600 | 12.090 | 90.00 | 120.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.200 | 16.978 | 11.992 | 90.00 | 120.86 | 90.00 | -1020.572 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.031 | 17.178 | 11.847 | 90.00 | 119.82 | 90.00 | -98304.702 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 8.220 | 17.434 | 12.030 | 90.00 | 120.18 | 90.00 | -1015.891 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.105 | 16.889 | 12.032 | 90.00 | 120.40 | 90.00 | -1020.549 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.947 | 16.924 | 11.856 | 90.00 | 119.69 | 90.00 | -98304.717 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.121 | 17.274 | 12.069 | 90.00 | 119.99 | 90.00 | -1015.797 eV | 0.76% | 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.