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) | 7.951 | 6.679 | 10.572 | 90.00 | 94.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.819 | 6.888 | 10.521 | 90.00 | 94.50 | 90.00 | -374.700 eV | 0.91% | Download CIF |
| MACE-OFF | P21/m (11) | 7.948 | 6.657 | 10.550 | 90.00 | 93.89 | 90.00 | -47578.667 kJ/mol | 0.12% | Download CIF |
| UMA Best | P21 (4) | 7.960 | 6.687 | 10.588 | 90.00 | 94.18 | 90.00 | -374.453 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.746 | 6.848 | 10.620 | 90.00 | 95.71 | 90.00 | -374.617 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.795 | 6.546 | 10.490 | 90.00 | 93.12 | 90.00 | -47578.794 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 7.970 | 6.702 | 10.596 | 90.00 | 94.21 | 90.00 | -374.443 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.