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) | 5.728 | 7.530 | 13.217 | 90.00 | 99.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.784 | 7.052 | 12.743 | 90.00 | 100.03 | 90.00 | -383.514 eV | 1.91% | Download CIF |
| MACE-OFF | P21 (4) | 5.620 | 7.483 | 12.853 | 90.00 | 100.00 | 90.00 | -44696.603 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 5.673 | 7.474 | 13.128 | 90.00 | 99.30 | 90.00 | -381.527 eV | 0.42% | Download CIF |
| GAFF+MACE | P21 (4) | 5.829 | 7.024 | 12.689 | 90.00 | 99.45 | 90.00 | -383.508 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.679 | 7.391 | 12.650 | 90.00 | 98.27 | 90.00 | -44696.616 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21 (4) | 5.708 | 7.419 | 12.940 | 90.00 | 98.11 | 90.00 | -381.488 eV | 0.74% | 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.