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) | 10.830 | 15.959 | 21.292 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.193 | 15.372 | 20.718 | 90.00 | 90.00 | 90.00 | -2355.778 eV | 2.04% | Download CIF |
| MACE-OFF | P212121 (19) | 10.533 | 15.825 | 21.253 | 90.00 | 90.00 | 90.00 | -244138.781 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 10.719 | 15.910 | 21.357 | 90.00 | 90.00 | 90.00 | -2342.463 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.097 | 15.552 | 20.372 | 90.00 | 90.00 | 90.00 | -2355.856 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.515 | 15.843 | 20.608 | 90.00 | 90.00 | 90.00 | -244139.104 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.780 | 16.065 | 20.896 | 90.00 | 90.00 | 90.00 | -2342.043 eV | 0.50% | 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.