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) | 6.137 | 8.254 | 21.987 | 90.00 | 94.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.148 | 7.823 | 21.453 | 90.00 | 95.51 | 90.00 | -746.326 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 5.947 | 8.078 | 21.384 | 90.00 | 94.24 | 90.00 | -83073.462 kJ/mol | 1.39% | Download CIF |
| UMA | P21/c (14) | 6.057 | 8.148 | 21.732 | 90.00 | 94.07 | 90.00 | -743.763 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.253 | 7.848 | 21.244 | 90.00 | 98.20 | 90.00 | -746.122 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.991 | 8.076 | 21.236 | 90.00 | 94.15 | 90.00 | -83073.454 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.092 | 8.133 | 21.638 | 90.00 | 94.66 | 90.00 | -743.751 eV | 0.65% | 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.