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 | Pnna (52) | 19.327 | 11.275 | 6.354 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnna (52) | 18.786 | 11.575 | 6.340 | 90.00 | 90.00 | 90.00 | -885.104 eV | 0.95% | Download CIF |
| MACE-OFF | Pnna (52) | 19.331 | 11.168 | 6.352 | 90.00 | 90.00 | 90.00 | -123412.677 kJ/mol | 0.17% | Download CIF |
| UMA Best | Pnna (52) | 19.338 | 11.276 | 6.356 | 90.00 | 90.00 | 90.00 | -883.192 eV | 0.02% | Download CIF |
| GAFF+MACE | P2/c (13) | 11.746 | 6.310 | 18.758 | 90.00 | 91.24 | 90.00 | -885.105 eV | 46.53% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 10.647 | 6.744 | 19.171 | 90.00 | 100.01 | 90.00 | -123412.752 kJ/mol | 48.73% | Download CIF |
| GAFF+UMA | P2/c (13) | 11.247 | 6.391 | 19.221 | 90.00 | 91.89 | 90.00 | -883.193 eV | 48.11% | 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.