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) | 12.558 | 9.035 | 16.369 | 90.00 | 116.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.651 | 8.894 | 16.011 | 90.00 | 117.36 | 90.00 | -988.386 eV | 0.86% | Download CIF |
| MACE-OFF Best | P21/c (14) | 12.476 | 8.964 | 16.251 | 90.00 | 116.78 | 90.00 | -172756.636 kJ/mol | 0.41% | Download CIF |
| UMA | P21/c (14) | 12.830 | 9.239 | 16.723 | 90.00 | 115.88 | 90.00 | -982.442 eV | 1.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.754 | 8.901 | 16.081 | 90.00 | 117.62 | 90.00 | -988.038 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.558 | 8.930 | 16.162 | 90.00 | 115.71 | 90.00 | -172756.472 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.885 | 9.210 | 16.484 | 90.00 | 115.15 | 90.00 | -982.301 eV | 0.97% | 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.