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) | 8.552 | 13.613 | 16.062 | 90.00 | 120.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.175 | 13.753 | 14.525 | 90.00 | 115.73 | 90.00 | -1045.593 eV | 2.93% | Download CIF |
| MACE-OFF | P21/c (14) | 7.814 | 13.046 | 15.398 | 90.00 | 119.91 | 90.00 | -113345.645 kJ/mol | 2.86% | Download CIF |
| UMA Best | P21/c (14) | 8.549 | 13.608 | 16.055 | 90.00 | 120.34 | 90.00 | -1039.614 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.183 | 13.421 | 15.471 | 90.00 | 118.89 | 90.00 | -1045.280 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.426 | 13.159 | 15.747 | 90.00 | 119.96 | 90.00 | -114560.261 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.490 | 13.540 | 16.052 | 90.00 | 120.26 | 90.00 | -1039.476 eV | 0.23% | 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.