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) | 6.233 | 10.418 | 22.788 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.456 | 10.181 | 22.329 | 90.00 | 90.00 | 90.00 | -1009.907 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 6.092 | 10.056 | 21.980 | 90.00 | 90.00 | 90.00 | -91995.118 kJ/mol | 1.55% | Download CIF |
| UMA Best | P212121 (19) | 6.231 | 10.348 | 22.586 | 90.00 | 90.00 | 90.00 | -1006.425 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.646 | 9.777 | 22.608 | 90.00 | 90.00 | 90.00 | -1009.791 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.508 | 9.439 | 22.165 | 90.00 | 90.00 | 90.00 | -91994.849 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.565 | 9.780 | 22.615 | 90.00 | 90.00 | 90.00 | -1006.183 eV | 2.04% | 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.