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) | 8.355 | 14.891 | 9.975 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.107 | 14.580 | 9.788 | 90.00 | 100.57 | 90.00 | -760.772 eV | 1.22% | Download CIF |
| MACE-OFF | P21 (4) | 8.164 | 14.659 | 9.788 | 90.00 | 101.94 | 90.00 | -92261.455 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 8.330 | 14.737 | 9.947 | 90.00 | 102.09 | 90.00 | -757.283 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 8.093 | 14.613 | 9.772 | 90.00 | 99.52 | 90.00 | -760.754 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.136 | 14.588 | 9.768 | 90.00 | 101.04 | 90.00 | -92261.413 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 8.341 | 14.721 | 10.064 | 90.00 | 99.48 | 90.00 | -757.003 eV | 0.53% | 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.