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) | 5.933 | 39.370 | 8.839 | 90.00 | 90.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.119 | 37.504 | 8.513 | 90.00 | 91.21 | 90.00 | -1378.728 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 5.776 | 38.661 | 8.508 | 90.00 | 94.23 | 90.00 | -127905.664 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 5.934 | 39.390 | 8.840 | 90.00 | 90.59 | 90.00 | -1373.694 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.959 | 38.287 | 8.569 | 90.00 | 94.12 | 90.00 | -1378.606 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.420 | 40.643 | 8.787 | 90.00 | 96.51 | 90.00 | -127905.523 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.555 | 40.617 | 9.035 | 90.00 | 93.98 | 90.00 | -1373.598 eV | 2.28% | 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.