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) | 11.655 | 9.808 | 21.542 | 90.00 | 101.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.461 | 9.576 | 21.359 | 90.00 | 102.34 | 90.00 | -1628.085 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 11.545 | 9.712 | 21.311 | 90.00 | 100.62 | 90.00 | -153835.591 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 11.657 | 9.810 | 21.546 | 90.00 | 101.19 | 90.00 | -1623.092 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.572 | 9.638 | 21.779 | 90.00 | 100.78 | 90.00 | -1627.513 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.474 | 9.660 | 21.537 | 90.00 | 99.11 | 90.00 | -153835.395 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.663 | 9.826 | 21.852 | 90.00 | 99.94 | 90.00 | -1622.673 eV | 0.40% | 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.