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) | 6.232 | 25.293 | 8.225 | 90.00 | 92.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.114 | 25.142 | 8.242 | 90.00 | 94.15 | 90.00 | -869.108 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 6.315 | 24.839 | 8.139 | 90.00 | 92.94 | 90.00 | -119836.549 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 6.246 | 25.386 | 8.268 | 90.00 | 92.04 | 90.00 | -864.391 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.136 | 25.239 | 8.155 | 90.00 | 94.51 | 90.00 | -869.108 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.350 | 24.964 | 8.032 | 90.00 | 93.20 | 90.00 | -119836.553 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.302 | 25.670 | 8.140 | 90.00 | 93.26 | 90.00 | -864.360 eV | 0.71% | 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.