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 | P21/c (14) | 7.247 | 20.000 | 8.307 | 90.00 | 105.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.172 | 19.890 | 8.173 | 90.00 | 104.94 | 90.00 | -805.294 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.191 | 19.993 | 7.738 | 90.00 | 104.94 | 90.00 | -93125.343 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 7.223 | 19.963 | 8.286 | 90.00 | 105.58 | 90.00 | -800.968 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.163 | 20.014 | 7.926 | 90.00 | 103.50 | 90.00 | -805.284 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.173 | 19.920 | 7.689 | 90.00 | 103.51 | 90.00 | -93125.326 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.189 | 20.128 | 8.096 | 90.00 | 105.03 | 90.00 | -800.963 eV | 0.71% | 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.