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) | 12.365 | 9.335 | 17.408 | 90.00 | 103.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.227 | 9.293 | 17.366 | 90.00 | 103.31 | 90.00 | -1288.327 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 12.178 | 9.177 | 17.134 | 90.00 | 103.20 | 90.00 | -157591.191 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 12.369 | 9.338 | 17.416 | 90.00 | 103.98 | 90.00 | -1281.691 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.187 | 9.228 | 17.425 | 90.00 | 102.28 | 90.00 | -1288.308 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.255 | 9.182 | 17.034 | 90.00 | 103.10 | 90.00 | -157591.208 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.474 | 9.312 | 17.379 | 90.00 | 104.27 | 90.00 | -1281.639 eV | 0.24% | 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.