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) | 13.441 | 6.001 | 16.968 | 90.00 | 107.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.766 | 5.836 | 16.283 | 90.00 | 108.21 | 90.00 | -845.382 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 13.167 | 5.861 | 16.286 | 90.00 | 107.16 | 90.00 | -113548.128 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 13.407 | 5.981 | 16.877 | 90.00 | 107.90 | 90.00 | -839.418 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.789 | 5.740 | 16.389 | 90.00 | 108.58 | 90.00 | -845.401 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.179 | 5.675 | 16.545 | 90.00 | 105.96 | 90.00 | -113548.052 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.476 | 5.839 | 17.041 | 90.00 | 106.83 | 90.00 | -839.234 eV | 0.66% | 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.