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) | 10.878 | 7.158 | 11.037 | 90.00 | 109.47 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.469 | 7.054 | 10.483 | 90.00 | 105.84 | 90.00 | -542.613 eV | 2.04% | Download CIF |
| MACE-OFF | P21 (4) | 10.615 | 7.108 | 10.654 | 90.00 | 108.47 | 90.00 | -56278.438 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21 (4) | 10.857 | 7.133 | 10.997 | 90.00 | 109.44 | 90.00 | -540.650 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 10.231 | 7.220 | 10.396 | 90.00 | 105.06 | 90.00 | -542.547 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.202 | 7.313 | 10.472 | 90.00 | 106.44 | 90.00 | -56278.461 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | P21 (4) | 10.417 | 7.360 | 10.742 | 90.00 | 107.34 | 90.00 | -540.545 eV | 1.82% | 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.