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) | 9.238 | 14.217 | 17.671 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.114 | 13.865 | 17.421 | 90.00 | 90.00 | 90.00 | -1614.070 eV | 0.87% | Download CIF |
| MACE-OFF | P212121 (19) | 8.986 | 13.905 | 17.473 | 90.00 | 90.00 | 90.00 | -152967.203 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 9.238 | 14.217 | 17.677 | 90.00 | 90.00 | 90.00 | -1603.168 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.230 | 13.738 | 17.676 | 90.00 | 90.00 | 90.00 | -1613.862 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.243 | 13.690 | 17.708 | 90.00 | 90.00 | 90.00 | -152966.994 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.246 | 14.098 | 17.599 | 90.00 | 90.00 | 90.00 | -1603.083 eV | 0.22% | 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.