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) | 9.757 | 29.990 | 11.970 | 90.00 | 98.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.572 | 29.319 | 12.073 | 90.00 | 101.24 | 90.00 | -2357.372 eV | 1.08% | Download CIF |
| MACE-OFF | P21 (4) | 9.639 | 29.622 | 11.803 | 90.00 | 98.36 | 90.00 | -297815.494 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 9.877 | 29.967 | 12.027 | 90.00 | 98.82 | 90.00 | -2349.538 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 9.357 | 29.116 | 12.279 | 90.00 | 105.50 | 90.00 | -2358.512 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.697 | 29.666 | 11.767 | 90.00 | 96.78 | 90.00 | -297815.405 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21 (4) | 9.950 | 29.766 | 12.010 | 90.00 | 97.75 | 90.00 | -2349.439 eV | 0.59% | 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.