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) | 7.466 | 24.800 | 8.784 | 90.00 | 106.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.477 | 24.348 | 8.539 | 90.00 | 106.52 | 90.00 | -1047.426 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.457 | 24.111 | 8.526 | 90.00 | 107.74 | 90.00 | -118577.240 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 7.457 | 24.695 | 8.725 | 90.00 | 106.45 | 90.00 | -1042.778 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.837 | 23.627 | 8.607 | 90.00 | 110.12 | 90.00 | -1047.500 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.408 | 24.280 | 8.538 | 90.00 | 108.64 | 90.00 | -118577.191 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.417 | 24.669 | 8.829 | 90.00 | 109.26 | 90.00 | -1042.642 eV | 0.54% | 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.