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/c (14) | 8.467 | 8.553 | 12.466 | 90.00 | 90.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.726 | 8.537 | 12.250 | 90.00 | 91.82 | 90.00 | -631.591 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.660 | 8.583 | 12.042 | 90.00 | 91.83 | 90.00 | -106469.323 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.596 | 8.571 | 12.528 | 90.00 | 91.03 | 90.00 | -628.513 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.835 | 8.530 | 12.179 | 90.00 | 91.91 | 90.00 | -631.598 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.661 | 8.593 | 12.031 | 90.00 | 91.85 | 90.00 | -106469.327 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.602 | 8.457 | 12.714 | 90.00 | 90.99 | 90.00 | -628.481 eV | 0.85% | 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.