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) | 5.381 | 24.265 | 8.988 | 90.00 | 90.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.329 | 24.407 | 8.906 | 90.00 | 90.10 | 90.00 | -832.455 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 5.306 | 23.812 | 8.909 | 90.00 | 90.68 | 90.00 | -104953.572 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 5.409 | 24.384 | 9.016 | 90.00 | 90.59 | 90.00 | -828.625 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 5.261 | 24.652 | 8.940 | 90.00 | 90.43 | 90.00 | -832.267 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.259 | 23.827 | 8.976 | 90.00 | 90.57 | 90.00 | -104953.569 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21 (4) | 5.470 | 24.255 | 8.969 | 90.00 | 90.52 | 90.00 | -828.528 eV | 0.33% | 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.