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) | 7.299 | 19.028 | 8.103 | 90.00 | 115.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.932 | 19.098 | 7.828 | 90.00 | 112.67 | 90.00 | -660.025 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 7.187 | 19.035 | 8.107 | 90.00 | 116.64 | 90.00 | -84971.293 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 7.284 | 19.029 | 8.092 | 90.00 | 115.23 | 90.00 | -657.919 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.594 | 19.034 | 7.859 | 90.00 | 104.87 | 90.00 | -660.127 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.508 | 18.916 | 8.052 | 90.00 | 119.77 | 90.00 | -84971.222 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.698 | 19.012 | 8.062 | 90.00 | 120.18 | 90.00 | -657.825 eV | 1.47% | 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.