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) | 6.977 | 13.083 | 20.401 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.935 | 13.883 | 18.555 | 90.00 | 90.00 | 90.00 | -1265.264 eV | 2.63% | Download CIF |
| MACE-OFF | P212121 (19) | 6.887 | 12.948 | 20.101 | 90.00 | 90.00 | 90.00 | -212940.939 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 7.010 | 13.151 | 20.543 | 90.00 | 90.00 | 90.00 | -1258.115 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.697 | 14.476 | 18.382 | 90.00 | 90.00 | 90.00 | -1265.249 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.844 | 15.033 | 17.365 | 90.00 | 90.00 | 90.00 | -212940.706 kJ/mol | 5.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.028 | 15.331 | 17.607 | 90.00 | 90.00 | 90.00 | -1257.744 eV | 5.27% | 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.