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) | 4.730 | 9.566 | 14.322 | 90.00 | 98.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.782 | 9.545 | 14.284 | 90.00 | 98.00 | 90.00 | -459.929 eV | 0.32% | Download CIF |
| MACE-OFF | P21 (4) | 3.756 | 9.066 | 14.459 | 90.00 | 94.83 | 90.00 | -45300.326 kJ/mol | 4.82% | Download CIF |
| UMA Best | P21 (4) | 4.739 | 9.586 | 14.336 | 90.00 | 98.57 | 90.00 | -458.307 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 4.868 | 9.373 | 14.250 | 90.00 | 96.98 | 90.00 | -459.933 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.708 | 9.270 | 14.050 | 90.00 | 98.23 | 90.00 | -45801.276 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 4.745 | 9.542 | 14.355 | 90.00 | 97.79 | 90.00 | -458.344 eV | 0.21% | 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.