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) | 8.526 | 32.617 | 10.373 | 90.00 | 98.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.469 | 31.592 | 10.251 | 90.00 | 102.46 | 90.00 | -1835.991 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 8.318 | 31.948 | 10.161 | 90.00 | 98.11 | 90.00 | -183513.076 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 8.527 | 32.622 | 10.375 | 90.00 | 98.79 | 90.00 | -1829.026 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.364 | 32.326 | 10.096 | 90.00 | 99.61 | 90.00 | -1835.872 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.079 | 32.826 | 10.065 | 90.00 | 95.62 | 90.00 | -183513.036 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.570 | 32.234 | 10.333 | 90.00 | 100.23 | 90.00 | -1828.881 eV | 0.48% | 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.