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) | 7.300 | 14.392 | 19.190 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.871 | 14.257 | 18.979 | 90.00 | 90.00 | 90.00 | -1297.297 eV | 1.32% | Download CIF |
| MACE-OFF | P212121 (19) | 7.097 | 14.058 | 18.984 | 90.00 | 90.00 | 90.00 | -161793.192 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 7.284 | 14.352 | 19.179 | 90.00 | 90.00 | 90.00 | -1293.921 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.241 | 13.469 | 19.224 | 90.00 | 90.00 | 90.00 | -1296.661 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.027 | 14.048 | 19.289 | 90.00 | 90.00 | 90.00 | -161792.329 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.271 | 14.329 | 19.259 | 90.00 | 90.00 | 90.00 | -1293.696 eV | 0.20% | 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.