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 | P2/c (13) | 8.084 | 9.054 | 12.580 | 90.00 | 123.60 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 7.998 | 8.912 | 12.279 | 90.00 | 122.63 | 90.00 | -571.085 eV | 0.93% | Download CIF |
| MACE-OFF | P2/c (13) | 8.065 | 9.027 | 12.532 | 90.00 | 125.72 | 90.00 | -79345.507 kJ/mol | 0.35% | Download CIF |
| UMA Best | P2/c (13) | 8.088 | 9.074 | 12.590 | 90.00 | 123.60 | 90.00 | -569.752 eV | 0.06% | Download CIF |
| GAFF+MACE | P2/c (13) | 7.954 | 8.880 | 12.238 | 90.00 | 121.70 | 90.00 | -571.087 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 7.389 | 8.914 | 12.780 | 90.00 | 115.94 | 90.00 | -79345.412 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P2/c (13) | 7.914 | 9.014 | 12.552 | 90.00 | 120.14 | 90.00 | -569.646 eV | 0.78% | 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.