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) | 9.478 | 23.822 | 9.268 | 90.00 | 108.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.809 | 23.597 | 9.390 | 90.00 | 107.26 | 90.00 | -1276.529 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.317 | 23.265 | 9.139 | 90.00 | 108.97 | 90.00 | -151879.488 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 9.479 | 23.826 | 9.270 | 90.00 | 108.80 | 90.00 | -1274.382 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.843 | 23.548 | 9.234 | 90.00 | 105.97 | 90.00 | -1276.494 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.993 | 23.575 | 9.002 | 90.00 | 106.68 | 90.00 | -151879.328 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.246 | 24.066 | 9.062 | 90.00 | 106.71 | 90.00 | -1274.094 eV | 1.14% | 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.