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 | P212121 (19) | 4.989 | 12.313 | 25.566 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.921 | 12.029 | 25.402 | 90.00 | 90.00 | 90.00 | -1071.259 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 4.742 | 12.342 | 25.255 | 90.00 | 90.00 | 90.00 | -122333.243 kJ/mol | 1.07% | Download CIF |
| UMA Best | P212121 (19) | 4.990 | 12.319 | 25.578 | 90.00 | 90.00 | 90.00 | -1065.951 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.835 | 12.094 | 25.660 | 90.00 | 90.00 | 90.00 | -1071.217 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.293 | 13.278 | 25.999 | 90.00 | 90.00 | 90.00 | -122333.195 kJ/mol | 3.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.553 | 13.157 | 26.033 | 90.00 | 90.00 | 90.00 | -1065.890 eV | 2.90% | 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.