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) | 4.740 | 9.592 | 14.353 | 90.00 | 98.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.779 | 9.564 | 14.298 | 90.00 | 97.94 | 90.00 | -459.927 eV | 0.30% | Download CIF |
| MACE-OFF | P21 (4) | 3.756 | 9.066 | 14.460 | 90.00 | 94.84 | 90.00 | -45300.326 kJ/mol | 4.83% | Download CIF |
| UMA Best | P21 (4) | 4.739 | 9.584 | 14.333 | 90.00 | 98.20 | 90.00 | -458.367 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.870 | 9.379 | 14.242 | 90.00 | 96.81 | 90.00 | -459.930 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.718 | 9.237 | 14.033 | 90.00 | 98.12 | 90.00 | -45801.280 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 4.741 | 9.542 | 14.352 | 90.00 | 97.99 | 90.00 | -458.341 eV | 0.14% | 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.