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) | 10.405 | 13.638 | 8.009 | 90.00 | 95.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.281 | 13.252 | 8.252 | 90.00 | 99.74 | 90.00 | -758.617 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 10.308 | 13.319 | 8.106 | 90.00 | 93.60 | 90.00 | -115028.149 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 10.403 | 13.647 | 8.014 | 90.00 | 95.42 | 90.00 | -757.218 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.282 | 13.260 | 8.255 | 90.00 | 99.70 | 90.00 | -758.615 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.372 | 13.250 | 8.041 | 90.00 | 92.11 | 90.00 | -115028.148 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.413 | 13.635 | 8.013 | 90.00 | 95.45 | 90.00 | -757.221 eV | 0.03% | 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.