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) | 4.656 | 10.911 | 11.768 | 90.00 | 90.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.692 | 10.682 | 11.513 | 90.00 | 90.72 | 90.00 | -411.246 eV | 0.85% | Download CIF |
| MACE-OFF | P21 (4) | 4.622 | 10.798 | 11.684 | 90.00 | 90.70 | 90.00 | -49512.579 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21 (4) | 4.660 | 10.924 | 11.781 | 90.00 | 90.61 | 90.00 | -409.733 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.700 | 10.568 | 11.546 | 90.00 | 91.47 | 90.00 | -411.243 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.635 | 10.602 | 11.564 | 90.00 | 92.93 | 90.00 | -49512.420 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 4.700 | 10.794 | 11.783 | 90.00 | 93.31 | 90.00 | -409.676 eV | 0.61% | 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.