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) | 14.962 | 10.028 | 14.725 | 90.00 | 91.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.515 | 9.751 | 14.399 | 90.00 | 94.09 | 90.00 | -1403.132 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 14.664 | 9.881 | 14.475 | 90.00 | 93.05 | 90.00 | -163891.195 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 14.968 | 10.033 | 14.730 | 90.00 | 91.99 | 90.00 | -1395.942 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.404 | 9.649 | 14.521 | 90.00 | 93.83 | 90.00 | -1403.131 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.534 | 9.822 | 14.671 | 90.00 | 90.86 | 90.00 | -163891.198 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.787 | 9.905 | 14.839 | 90.00 | 91.45 | 90.00 | -1395.694 eV | 0.58% | 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.