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) | 10.274 | 10.881 | 22.136 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.948 | 10.619 | 21.832 | 90.00 | 90.00 | 90.00 | -1588.973 eV | 1.16% | Download CIF |
| MACE-OFF | P212121 (19) | 9.962 | 10.713 | 21.890 | 90.00 | 90.00 | 90.00 | -158518.957 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 10.166 | 10.865 | 22.142 | 90.00 | 90.00 | 90.00 | -1584.487 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.256 | 10.430 | 20.997 | 90.00 | 90.00 | 90.00 | -1589.132 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.224 | 10.438 | 20.998 | 90.00 | 90.00 | 90.00 | -158519.117 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.384 | 10.558 | 21.365 | 90.00 | 90.00 | 90.00 | -1584.293 eV | 1.25% | 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.